Entering Gaussian System, Link 0=g03 Initial command: /opt/Programs/g03_pgi//g03/l1.exe /scratch/13162/Gau-7345.inp -scrdir=/scratch/13162/ Entering Link 1 = /opt/Programs/g03_pgi//g03/l1.exe PID= 7346. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, 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 FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- 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 C.02, 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., Wallingford CT, 2004. ****************************************** Gaussian 03: AM64L-G03RevC.02 12-Jun-2004 27-Jan-2010 ****************************************** %NProc= 8 Will use up to 8 processors via shared memory. %Mem= 7000Mb %chk=CysteineSH_water.chk ---------------------------------------------------------------------- # opt mp2/6-311+g(d,p) geom=connectivity scf(tight) scrf(cpcm,solvent= water) ---------------------------------------------------------------------- 1/14=-1,18=20,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=4,6=6,7=111,11=9,16=1,25=1,30=1,70=2101,71=1,72=1/1,2,3; 4//1; 5/5=2,32=2,38=5,53=1/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 6/7=2,8=2,9=2,10=2/1; 7/12=2/1,2,3,16; 1/14=-1,18=20/3(1); 99//99; 2/9=110/2; 3/5=4,6=6,7=111,11=9,16=1,25=1,30=1,70=2105,71=1,72=1/1,2,3; 4/5=5,16=3/1; 5/5=2,32=2,38=5,53=1/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 7/12=2/1,2,3,16; 1/14=-1,18=20/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; --------- Opt CysSH --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 1.55048 0.26354 -0.91659 H 1.36864 0.30969 -1.89883 C 0.46248 0.08254 0.00941 H 0.51348 0.83054 0.80141 C -0.87252 0.23854 -0.72659 H -0.69452 0.05254 -1.78559 H -1.55952 -0.51246 -0.33659 C 0.53248 -1.28046 0.69341 O 0.33154 -1.37386 1.93215 O 0.82638 -2.45106 -0.07353 H 1.17404 -3.13404 0.50464 H 2.48781 0.34308 -0.57734 S -1.58515 1.85668 -0.52119 H -2.66301 1.95667 -1.25897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0 estimate D2E/DX2 ! ! R2 R(1,3) 1.4401 estimate D2E/DX2 ! ! R3 R(1,12) 1.0 estimate D2E/DX2 ! ! R4 R(3,4) 1.0906 estimate D2E/DX2 ! ! R5 R(3,5) 1.5324 estimate D2E/DX2 ! ! R6 R(3,8) 1.5266 estimate D2E/DX2 ! ! R7 R(5,6) 1.0898 estimate D2E/DX2 ! ! R8 R(5,7) 1.09 estimate D2E/DX2 ! ! R9 R(5,13) 1.78 estimate D2E/DX2 ! ! R10 R(8,9) 1.2584 estimate D2E/DX2 ! ! R11 R(8,10) 1.43 estimate D2E/DX2 ! ! R12 R(10,11) 0.96 estimate D2E/DX2 ! ! R13 R(13,14) 1.31 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,12) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,12) 120.0 estimate D2E/DX2 ! ! A4 A(1,3,4) 110.2076 estimate D2E/DX2 ! ! A5 A(1,3,5) 109.6665 estimate D2E/DX2 ! ! A6 A(1,3,8) 111.4487 estimate D2E/DX2 ! ! A7 A(4,3,5) 108.6456 estimate D2E/DX2 ! ! A8 A(4,3,8) 106.5493 estimate D2E/DX2 ! ! A9 A(5,3,8) 110.2449 estimate D2E/DX2 ! ! A10 A(3,5,6) 107.8808 estimate D2E/DX2 ! ! A11 A(3,5,7) 107.8846 estimate D2E/DX2 ! ! A12 A(3,5,13) 112.6998 estimate D2E/DX2 ! ! A13 A(6,5,7) 109.4527 estimate D2E/DX2 ! ! A14 A(6,5,13) 109.4304 estimate D2E/DX2 ! ! A15 A(7,5,13) 109.434 estimate D2E/DX2 ! ! A16 A(3,8,9) 120.0 estimate D2E/DX2 ! ! A17 A(3,8,10) 120.0 estimate D2E/DX2 ! ! A18 A(9,8,10) 120.0 estimate D2E/DX2 ! ! A19 A(8,10,11) 109.5 estimate D2E/DX2 ! ! A20 A(5,13,14) 109.5 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -129.5466 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -9.9865 estimate D2E/DX2 ! ! D3 D(2,1,3,8) 112.3726 estimate D2E/DX2 ! ! D4 D(12,1,3,4) 50.4534 estimate D2E/DX2 ! ! D5 D(12,1,3,5) 170.0135 estimate D2E/DX2 ! ! D6 D(12,1,3,8) -67.6274 estimate D2E/DX2 ! ! D7 D(1,3,5,6) 22.1454 estimate D2E/DX2 ! ! D8 D(1,3,5,7) 140.2971 estimate D2E/DX2 ! ! D9 D(1,3,5,13) -98.7752 estimate D2E/DX2 ! ! D10 D(4,3,5,6) 142.6583 estimate D2E/DX2 ! ! D11 D(4,3,5,7) -99.19 estimate D2E/DX2 ! ! D12 D(4,3,5,13) 21.7377 estimate D2E/DX2 ! ! D13 D(8,3,5,6) -100.9273 estimate D2E/DX2 ! ! D14 D(8,3,5,7) 17.2244 estimate D2E/DX2 ! ! D15 D(8,3,5,13) 138.1521 estimate D2E/DX2 ! ! D16 D(1,3,8,9) 136.0259 estimate D2E/DX2 ! ! D17 D(1,3,8,10) -43.9741 estimate D2E/DX2 ! ! D18 D(4,3,8,9) 15.7671 estimate D2E/DX2 ! ! D19 D(4,3,8,10) -164.2329 estimate D2E/DX2 ! ! D20 D(5,3,8,9) -101.9487 estimate D2E/DX2 ! ! D21 D(5,3,8,10) 78.0513 estimate D2E/DX2 ! ! D22 D(3,5,13,14) 174.9523 estimate D2E/DX2 ! ! D23 D(6,5,13,14) 54.9208 estimate D2E/DX2 ! ! D24 D(7,5,13,14) -65.0089 estimate D2E/DX2 ! ! D25 D(3,8,10,11) 157.5963 estimate D2E/DX2 ! ! D26 D(9,8,10,11) -22.4037 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 69 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.550478 0.263543 -0.916587 2 1 0 1.368636 0.309693 -1.898831 3 6 0 0.462478 0.082543 0.009413 4 1 0 0.513478 0.830543 0.801413 5 6 0 -0.872522 0.238543 -0.726587 6 1 0 -0.694522 0.052543 -1.785587 7 1 0 -1.559522 -0.512457 -0.336587 8 6 0 0.532478 -1.280457 0.693413 9 8 0 0.331544 -1.373860 1.932151 10 8 0 0.826383 -2.451064 -0.073528 11 1 0 1.174040 -3.134038 0.504642 12 1 0 2.487807 0.343077 -0.577339 13 16 0 -1.585153 1.856681 -0.521189 14 1 0 -2.663011 1.956669 -1.258973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.000000 0.000000 3 C 1.440132 2.124644 0.000000 4 H 2.085277 2.879913 1.090582 0.000000 5 C 2.430567 2.530218 1.532402 2.146216 0.000000 6 H 2.416549 2.082203 2.135784 2.959243 1.089844 7 H 3.257403 3.419158 2.135937 2.719563 1.089986 8 C 2.452011 3.153960 1.526606 2.113846 2.509539 9 O 3.504597 4.311187 2.415611 2.484162 3.334442 10 O 2.933284 3.353736 2.560951 3.410627 3.247576 11 H 3.702048 4.204026 3.331361 4.030176 4.132632 12 H 1.000000 1.732051 2.124644 2.456940 3.365266 13 S 3.539295 3.607761 2.760778 2.684490 1.780000 14 H 4.553833 4.401832 3.858735 3.950118 2.537960 6 7 8 9 10 6 H 0.000000 7 H 1.779621 0.000000 8 C 3.070482 2.455033 0.000000 9 O 4.112057 3.076575 1.258400 0.000000 10 O 3.392985 3.085440 1.430000 2.329803 0.000000 11 H 4.346375 3.879783 1.970533 2.417810 0.960000 12 H 3.416356 4.143763 2.841476 3.727585 3.289586 13 S 2.376308 2.376457 3.975079 4.486535 4.957073 14 H 2.788901 2.857458 4.949944 5.499368 5.745368 11 12 13 14 11 H 0.000000 12 H 3.871305 0.000000 13 S 5.794200 4.345475 0.000000 14 H 6.614272 5.440517 1.310000 0.000000 Stoichiometry C3H7NO2S Framework group C1[X(C3H7NO2S)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.337773 1.748787 -0.503857 2 1 0 0.085910 2.343552 0.179332 3 6 0 -0.175601 0.320574 -0.415045 4 1 0 0.156503 -0.081143 -1.373012 5 6 0 0.876510 -0.013900 0.647709 6 1 0 0.947123 0.835032 1.327481 7 1 0 0.531425 -0.890367 1.196154 8 6 0 -1.496089 -0.371883 -0.087415 9 8 0 -1.829216 -1.416201 -0.705474 10 8 0 -2.354461 0.166205 0.921821 11 1 0 -3.252152 -0.141350 0.776354 12 1 0 -0.874066 2.145746 -1.248715 13 16 0 2.478757 -0.346500 -0.052706 14 1 0 3.350040 -0.517754 0.910434 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7596601 1.1458509 1.0215176 Standard basis: 6-311+G(d,p) (5D, 7F) There are 204 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 204 basis functions, 322 primitive gaussians, 211 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 368.6632196521 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F ------------------------------------------------------------------------------ United Atom Topological Model (UA0 parameters set). Nord Group Hybr Charge Alpha Radius Bonded to 1 NH2 * 0.00 1.00 2.030 C3 [s] 3 CH * 0.00 1.00 2.125 N1 [s] C5 [s] C8 [s] 5 CH2 * 0.00 1.00 2.325 C3 [s] S13 [s] 8 C * 0.00 1.00 1.925 C3 [s] O9 [d] O10 [s] 9 O * 0.00 1.00 1.750 C8 [d] 10 OH * 0.00 1.00 1.850 C8 [s] 13 SH * 0.00 1.00 2.217 C5 [s] ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UA0 (Simple United Atom Topological Model). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity : GePol (RMin=0.200 OFac=0.890). Default sphere list used, NSphG= 7. Tesserae with average area of 0.200 Ang**2. 1st derivatives : Analytical q*S(x)*q algorithm for C-PCM (CSMder). Cavity 1st derivative terms included. Solvent : Water, Eps = 78.390000 Eps(inf)= 1.776000 RSolv = 1.385000 Ang. ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 204 RedAO= T NBF= 204 NBsUse= 204 1.00D-06 NBFU= 204 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. Keep R1 integrals in memory in canonical form, NReq= 255890222. Error on total polarization charges = 0.02450 SCF Done: E(RHF) = -719.485145083 A.U. after 15 cycles Convg = 0.5047D-08 -V/T = 2.0009 S**2 = 0.0000 -------------------------------------------------------------------- Variational C-PCM results ========================= (a.u.) = -719.449121 (a.u.) = -719.485145 Total free energy in solution: with all non electrostatic terms (a.u.) = -719.477200 -------------------------------------------------------------------- (Polarized solute)-Solvent (kcal/mol) = -22.61 -------------------------------------------------------------------- Cavitation energy (kcal/mol) = 18.21 Dispersion energy (kcal/mol) = -14.59 Repulsion energy (kcal/mol) = 1.37 Total non electrostatic (kcal/mol) = 4.99 -------------------------------------------------------------------- Partition over spheres: Sphere on Atom Surface Charge GEl GCav GDR 1 N1 23.56 -0.103 -3.77 3.34 -2.58 2 C3 5.63 -0.058 -0.45 0.98 -0.57 3 C5 20.03 -0.100 -1.08 2.93 -1.95 4 C8 2.12 -0.018 -0.14 0.53 -0.16 5 O9 19.68 0.266 -4.83 2.74 -1.94 6 O10 20.88 -0.084 -6.56 3.08 -2.18 7 S13 37.16 0.061 -4.52 4.61 -3.84 Added spheres: 23.45 0.011 -1.26 0.00 0.00 -------------------------------------------------------------------- After PCM corrections, the SCF energy is -719.485145083 a.u. -------------------------------------------------------------------- ExpMin= 4.05D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 12 204 NBasis= 204 NAE= 32 NBE= 32 NFC= 11 NFV= 0 NROrb= 193 NOA= 21 NOB= 21 NVA= 172 NVB= 172 **** Warning!!: The largest alpha MO coefficient is 0.51458669D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 12 to 32 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4759594488D-01 E2= -0.1494628672D+00 alpha-beta T2 = 0.2640069233D+00 E2= -0.8547719593D+00 beta-beta T2 = 0.4759594488D-01 E2= -0.1494628672D+00 ANorm= 0.1165846822D+01 E2 = -0.1153697694D+01 EUMP2 = -0.72063884277684D+03 DoAtom=TTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 250951777. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. 1 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 4.56D-16 Conv= 1.00D-12. Inverted reduced A of dimension 16 with in-core refinement. 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -91.95214 -20.60735 -20.56983 -15.53869 -11.41428 Alpha occ. eigenvalues -- -11.30112 -11.27405 -8.95676 -6.63960 -6.63829 Alpha occ. eigenvalues -- -6.63677 -1.43443 -1.34797 -1.20385 -1.06805 Alpha occ. eigenvalues -- -0.96853 -0.86536 -0.80731 -0.71000 -0.69300 Alpha occ. eigenvalues -- -0.67746 -0.65193 -0.61072 -0.60552 -0.56552 Alpha occ. eigenvalues -- -0.55878 -0.53413 -0.48755 -0.47078 -0.44729 Alpha occ. eigenvalues -- -0.38444 -0.36011 Alpha virt. eigenvalues -- 0.07017 0.07873 0.08861 0.09282 0.10218 Alpha virt. eigenvalues -- 0.11504 0.11559 0.12363 0.13336 0.14076 Alpha virt. eigenvalues -- 0.15244 0.15670 0.16025 0.19106 0.19871 Alpha virt. eigenvalues -- 0.21434 0.21858 0.23505 0.23669 0.24343 Alpha virt. eigenvalues -- 0.25429 0.27920 0.28811 0.29588 0.31814 Alpha virt. eigenvalues -- 0.32739 0.33257 0.34001 0.35610 0.36201 Alpha virt. eigenvalues -- 0.36859 0.38223 0.38874 0.39295 0.40771 Alpha virt. eigenvalues -- 0.42161 0.44061 0.44348 0.45317 0.46751 Alpha virt. eigenvalues -- 0.47894 0.48177 0.52203 0.55104 0.56991 Alpha virt. eigenvalues -- 0.59126 0.60772 0.64860 0.69715 0.71558 Alpha virt. eigenvalues -- 0.74270 0.76359 0.77787 0.80956 0.83212 Alpha virt. eigenvalues -- 0.84707 0.87071 0.87905 0.89703 0.91020 Alpha virt. eigenvalues -- 0.92717 0.93543 0.98695 0.99892 1.02118 Alpha virt. eigenvalues -- 1.06321 1.09271 1.12161 1.13762 1.19431 Alpha virt. eigenvalues -- 1.24374 1.27505 1.28818 1.30329 1.32827 Alpha virt. eigenvalues -- 1.35401 1.38016 1.39706 1.41599 1.44275 Alpha virt. eigenvalues -- 1.46441 1.49962 1.51884 1.55069 1.65238 Alpha virt. eigenvalues -- 1.66024 1.73163 1.74647 1.77094 1.78094 Alpha virt. eigenvalues -- 1.80366 1.81302 1.84254 1.87007 1.89215 Alpha virt. eigenvalues -- 1.89981 1.94100 1.95680 1.98124 2.00519 Alpha virt. eigenvalues -- 2.03692 2.06186 2.06551 2.06792 2.10952 Alpha virt. eigenvalues -- 2.17463 2.20316 2.25798 2.29889 2.31976 Alpha virt. eigenvalues -- 2.34379 2.40532 2.44740 2.46553 2.51820 Alpha virt. eigenvalues -- 2.55204 2.58506 2.66152 2.75565 2.81277 Alpha virt. eigenvalues -- 2.84234 2.86475 2.88604 2.91594 2.92523 Alpha virt. eigenvalues -- 2.94878 2.99358 3.04785 3.09113 3.13294 Alpha virt. eigenvalues -- 3.16940 3.19976 3.24823 3.27414 3.31210 Alpha virt. eigenvalues -- 3.39005 3.43673 3.47908 3.48179 3.53283 Alpha virt. eigenvalues -- 3.59654 3.61793 3.69643 3.70576 3.89665 Alpha virt. eigenvalues -- 3.95094 4.09073 4.17557 4.24425 4.38840 Alpha virt. eigenvalues -- 4.47273 4.50054 4.63343 5.31670 5.41313 Alpha virt. eigenvalues -- 5.54477 5.60390 5.68958 5.86290 6.13309 Alpha virt. eigenvalues -- 6.34149 8.57470 18.41854 18.47339 18.56270 Alpha virt. eigenvalues -- 24.77918 24.95190 24.99516 37.06253 51.57338 Alpha virt. eigenvalues -- 51.65151 192.43374 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.925634 0.383224 -0.072753 -0.055915 0.151360 -0.008619 2 H 0.383224 0.326369 0.019206 0.001704 -0.024853 0.000845 3 C -0.072753 0.019206 7.890292 0.523434 -1.368389 -0.050092 4 H -0.055915 0.001704 0.523434 0.442605 -0.052767 0.003949 5 C 0.151360 -0.024853 -1.368389 -0.052767 6.617642 0.450911 6 H -0.008619 0.000845 -0.050092 0.003949 0.450911 0.494227 7 H 0.007781 0.000036 -0.111633 0.000054 0.532897 -0.033314 8 C -0.094204 -0.005699 -0.750689 -0.076839 0.136000 0.001982 9 O -0.003574 -0.000435 0.046134 -0.006957 -0.063311 -0.000473 10 O -0.023917 -0.000021 -0.011052 0.001640 -0.052795 -0.000043 11 H -0.000606 0.000000 -0.015056 0.000020 0.003312 0.000010 12 H 0.399448 -0.010097 -0.043085 0.000278 0.003000 0.000592 13 S -0.002591 0.000435 -0.054797 -0.010863 -0.062127 -0.061517 14 H -0.002461 0.000177 0.034400 0.000661 -0.047404 -0.001891 7 8 9 10 11 12 1 N 0.007781 -0.094204 -0.003574 -0.023917 -0.000606 0.399448 2 H 0.000036 -0.005699 -0.000435 -0.000021 0.000000 -0.010097 3 C -0.111633 -0.750689 0.046134 -0.011052 -0.015056 -0.043085 4 H 0.000054 -0.076839 -0.006957 0.001640 0.000020 0.000278 5 C 0.532897 0.136000 -0.063311 -0.052795 0.003312 0.003000 6 H -0.033314 0.001982 -0.000473 -0.000043 0.000010 0.000592 7 H 0.496726 -0.042445 0.001967 0.003203 -0.000156 -0.000214 8 C -0.042445 6.018680 0.364464 0.270558 0.019668 0.012871 9 O 0.001967 0.364464 8.205780 -0.099847 -0.005434 0.000245 10 O 0.003203 0.270558 -0.099847 7.991007 0.307456 0.000537 11 H -0.000156 0.019668 -0.005434 0.307456 0.327465 0.000161 12 H -0.000214 0.012871 0.000245 0.000537 0.000161 0.322696 13 S -0.056069 -0.015907 0.000519 0.001198 -0.000481 -0.001071 14 H -0.001956 0.004908 -0.000073 0.000002 0.000000 0.000001 13 14 1 N -0.002591 -0.002461 2 H 0.000435 0.000177 3 C -0.054797 0.034400 4 H -0.010863 0.000661 5 C -0.062127 -0.047404 6 H -0.061517 -0.001891 7 H -0.056069 -0.001956 8 C -0.015907 0.004908 9 O 0.000519 -0.000073 10 O 0.001198 0.000002 11 H -0.000481 0.000000 12 H -0.001071 0.000001 13 S 16.190965 0.301616 14 H 0.301616 0.573174 Mulliken atomic charges: 1 1 N -0.602805 2 H 0.309108 3 C -0.035918 4 H 0.228997 5 C -0.223478 6 H 0.203434 7 H 0.203125 8 C 0.156653 9 O -0.439006 10 O -0.387926 11 H 0.363642 12 H 0.314638 13 S -0.229310 14 H 0.138846 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.020941 2 H 0.000000 3 C 0.193078 4 H 0.000000 5 C 0.183082 6 H 0.000000 7 H 0.000000 8 C 0.156653 9 O -0.439006 10 O -0.024284 11 H 0.000000 12 H 0.000000 13 S -0.090464 14 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 1143.5549 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0657 Y= 3.1936 Z= 2.6194 Tot= 4.1309 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3172 YY= -54.0085 ZZ= -49.5367 XY= -4.9189 XZ= 5.1121 YZ= -4.9524 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.9703 YY= -4.7210 ZZ= -0.2493 XY= -4.9189 XZ= 5.1121 YZ= -4.9524 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.7483 YYY= 23.8203 ZZZ= 0.5036 XYY= 1.0892 XXY= 1.1749 XXZ= 25.9469 XZZ= 0.3370 YZZ= 4.4920 YYZ= 6.5503 XYZ= 10.3396 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -783.3110 YYYY= -274.5088 ZZZZ= -157.1826 XXXY= -27.0246 XXXZ= 13.1084 YYYX= -12.4387 YYYZ= -10.5474 ZZZX= 10.2800 ZZZY= -7.4840 XXYY= -253.4998 XXZZ= -193.3046 YYZZ= -71.4381 XXYZ= -25.9256 YYXZ= 5.6035 ZZXY= -7.7841 N-N= 3.686632196521D+02 E-N=-2.440834916659D+03 KE= 7.188250264920D+02 D1PCM: C-PCM CSMder 1st derivatives, ID1Alg=0 FixD1E=F DoIter=F I1PDM=2. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.011908421 0.006320764 0.008617634 2 1 0.000800510 -0.001563001 -0.008709609 3 6 0.013193520 -0.004087682 -0.022819123 4 1 0.000798140 -0.002158991 0.009504589 5 6 -0.011188935 -0.023086021 -0.011522131 6 1 -0.001415011 -0.005077305 -0.002321632 7 1 -0.003995266 -0.001937343 -0.002118451 8 6 -0.003551349 -0.048797928 0.053858633 9 8 0.011185744 0.002586119 -0.057313835 10 8 -0.016509570 0.073309432 -0.004526245 11 1 0.003031521 -0.014471089 0.021651996 12 1 0.009037641 0.000920421 0.001843570 13 16 0.026337228 0.032727068 0.032572624 14 1 -0.015815751 -0.014684445 -0.018718020 ------------------------------------------------------------------- Cartesian Forces: Max 0.073309432 RMS 0.022245467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.060123853 RMS 0.014518868 Search for a local minimum. Step number 1 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00337 0.00414 0.00634 0.00635 0.01161 Eigenvalues --- 0.01161 0.01295 0.04645 0.04785 0.05300 Eigenvalues --- 0.05981 0.06375 0.11273 0.13852 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17161 0.18548 Eigenvalues --- 0.22144 0.25000 0.25000 0.27758 0.28975 Eigenvalues --- 0.29203 0.29739 0.34745 0.34814 0.34831 Eigenvalues --- 0.39567 0.40989 0.47688 0.47688 0.55473 Eigenvalues --- 0.802091000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.49800100D-02. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.776 Iteration 1 RMS(Cart)= 0.05931511 RMS(Int)= 0.00285267 Iteration 2 RMS(Cart)= 0.00355274 RMS(Int)= 0.00015581 Iteration 3 RMS(Cart)= 0.00001022 RMS(Int)= 0.00015567 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015567 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.88973 0.00833 0.00000 0.01263 0.01263 1.90235 R2 2.72146 -0.00198 0.00000 -0.00357 -0.00357 2.71789 R3 1.88973 0.00917 0.00000 0.01390 0.01390 1.90363 R4 2.06090 0.00546 0.00000 0.01107 0.01107 2.07198 R5 2.89582 0.00509 0.00000 0.01207 0.01207 2.90789 R6 2.88487 -0.00542 0.00000 -0.01264 -0.01264 2.87223 R7 2.05951 0.00289 0.00000 0.00586 0.00586 2.06537 R8 2.05978 0.00309 0.00000 0.00626 0.00626 2.06604 R9 3.36371 0.01378 0.00000 0.03420 0.03420 3.39792 R10 2.37803 -0.05839 0.00000 -0.05411 -0.05411 2.32392 R11 2.70231 -0.06012 0.00000 -0.10483 -0.10483 2.59748 R12 1.81414 0.02443 0.00000 0.03214 0.03214 1.84628 R13 2.47554 0.02244 0.00000 0.05360 0.05360 2.52914 A1 2.09440 0.00183 0.00000 0.00729 0.00724 2.10163 A2 2.09440 -0.00219 0.00000 -0.00871 -0.00877 2.08563 A3 2.09440 0.00036 0.00000 0.00142 0.00136 2.09576 A4 1.92349 -0.00146 0.00000 -0.00078 -0.00066 1.92283 A5 1.91404 0.00039 0.00000 0.00877 0.00881 1.92285 A6 1.94515 0.00712 0.00000 0.03077 0.03092 1.97607 A7 1.89622 0.00325 0.00000 0.01079 0.01039 1.90662 A8 1.85964 -0.00365 0.00000 -0.03119 -0.03120 1.82843 A9 1.92414 -0.00584 0.00000 -0.01975 -0.02003 1.90411 A10 1.88288 0.00454 0.00000 0.01123 0.01115 1.89402 A11 1.88294 0.00843 0.00000 0.03101 0.03111 1.91405 A12 1.96698 -0.02025 0.00000 -0.06106 -0.06083 1.90615 A13 1.91031 -0.00472 0.00000 -0.01511 -0.01545 1.89487 A14 1.90992 0.00693 0.00000 0.01942 0.01932 1.92924 A15 1.90998 0.00515 0.00000 0.01480 0.01522 1.92521 A16 2.09440 0.01443 0.00000 0.03928 0.03920 2.13359 A17 2.09440 -0.02413 0.00000 -0.06568 -0.06576 2.02863 A18 2.09440 0.00970 0.00000 0.02641 0.02633 2.12072 A19 1.91114 -0.01405 0.00000 -0.05590 -0.05590 1.85523 A20 1.91114 -0.04378 0.00000 -0.17417 -0.17417 1.73696 D1 -2.26101 -0.00266 0.00000 -0.03290 -0.03281 -2.29383 D2 -0.17430 0.00069 0.00000 -0.01459 -0.01476 -0.18906 D3 1.96127 -0.00165 0.00000 -0.01288 -0.01280 1.94847 D4 0.88058 -0.00149 0.00000 -0.01333 -0.01324 0.86734 D5 2.96730 0.00187 0.00000 0.00498 0.00481 2.97211 D6 -1.18032 -0.00048 0.00000 0.00669 0.00678 -1.17354 D7 0.38651 0.00182 0.00000 0.02279 0.02266 0.40917 D8 2.44865 0.00324 0.00000 0.02770 0.02781 2.47646 D9 -1.72395 0.00274 0.00000 0.02908 0.02884 -1.69511 D10 2.48986 0.00227 0.00000 0.03374 0.03380 2.52365 D11 -1.73119 0.00369 0.00000 0.03865 0.03894 -1.69225 D12 0.37939 0.00319 0.00000 0.04004 0.03997 0.41937 D13 -1.76151 -0.00351 0.00000 -0.00862 -0.00867 -1.77018 D14 0.30062 -0.00209 0.00000 -0.00371 -0.00352 0.29710 D15 2.41121 -0.00259 0.00000 -0.00233 -0.00249 2.40872 D16 2.37410 -0.00016 0.00000 -0.00248 -0.00251 2.37159 D17 -0.76749 -0.00139 0.00000 -0.02565 -0.02573 -0.79322 D18 0.27519 -0.00018 0.00000 0.00043 0.00079 0.27598 D19 -2.86640 -0.00141 0.00000 -0.02273 -0.02242 -2.88883 D20 -1.77934 0.00113 0.00000 0.01591 0.01566 -1.76368 D21 1.36225 -0.00010 0.00000 -0.00725 -0.00755 1.35470 D22 3.05349 -0.00163 0.00000 -0.01490 -0.01499 3.03850 D23 0.95855 0.00101 0.00000 -0.00279 -0.00265 0.95590 D24 -1.13462 -0.00059 0.00000 -0.00520 -0.00525 -1.13987 D25 2.75057 0.00534 0.00000 0.08796 0.08789 2.83847 D26 -0.39102 0.00410 0.00000 0.06479 0.06486 -0.32616 Item Value Threshold Converged? Maximum Force 0.060124 0.000450 NO RMS Force 0.014519 0.000300 NO Maximum Displacement 0.258655 0.001800 NO RMS Displacement 0.061518 0.001200 NO Predicted change in Energy=-1.818294D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.554795 0.285888 -0.921300 2 1 0 1.377618 0.323994 -1.911534 3 6 0 0.473678 0.078915 0.004386 4 1 0 0.524105 0.815171 0.815292 5 6 0 -0.877626 0.213381 -0.719329 6 1 0 -0.722772 0.016448 -1.783174 7 1 0 -1.580387 -0.526555 -0.326992 8 6 0 0.532081 -1.270179 0.702015 9 8 0 0.332289 -1.393846 1.909124 10 8 0 0.794164 -2.356897 -0.097785 11 1 0 1.075105 -3.076311 0.500596 12 1 0 2.499077 0.377043 -0.582496 13 16 0 -1.518500 1.875114 -0.472172 14 1 0 -2.591036 1.819794 -1.270807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.006682 0.000000 3 C 1.438243 2.132585 0.000000 4 H 2.087633 2.899193 1.096442 0.000000 5 C 2.441867 2.553372 1.538787 2.163808 0.000000 6 H 2.450048 2.126664 2.151921 2.990767 1.092945 7 H 3.292814 3.461791 2.166930 2.744800 1.093301 8 C 2.470311 3.175997 1.519918 2.088439 2.491675 9 O 3.511029 4.317536 2.411855 2.472452 3.309961 10 O 2.870722 3.288963 2.458928 3.311896 3.128502 11 H 3.681883 4.179947 3.250137 3.942875 4.015401 12 H 1.007356 1.739777 2.129683 2.458918 3.383434 13 S 3.488910 3.586814 2.724373 2.636907 1.798100 14 H 4.434291 4.289308 3.748233 3.881389 2.412564 6 7 8 9 10 6 H 0.000000 7 H 1.775055 0.000000 8 C 3.066958 2.464620 0.000000 9 O 4.090862 3.067693 1.229766 0.000000 10 O 3.282438 3.006855 1.374527 2.273429 0.000000 11 H 4.244187 3.773300 1.896723 2.316553 0.977007 12 H 3.457162 4.186143 2.869212 3.746891 3.258236 13 S 2.409678 2.406849 3.934014 4.447706 4.837199 14 H 2.646694 2.723519 4.815997 5.383798 5.502755 11 12 13 14 11 H 0.000000 12 H 3.889272 0.000000 13 S 5.673594 4.289208 0.000000 14 H 6.367912 5.335218 1.338362 0.000000 Stoichiometry C3H7NO2S Framework group C1[X(C3H7NO2S)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.305803 1.759799 -0.483390 2 1 0 0.107601 2.352363 0.217590 3 6 0 -0.177983 0.329933 -0.395712 4 1 0 0.147394 -0.080326 -1.359041 5 6 0 0.847953 -0.045631 0.687927 6 1 0 0.921263 0.781782 1.398238 7 1 0 0.507730 -0.935624 1.224088 8 6 0 -1.493153 -0.372270 -0.100092 9 8 0 -1.841664 -1.390363 -0.695364 10 8 0 -2.265673 0.178308 0.894594 11 1 0 -3.163889 -0.188195 0.778722 12 1 0 -0.825570 2.174767 -1.239969 13 16 0 2.440800 -0.354791 -0.086941 14 1 0 3.191088 -0.522460 1.008580 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7691126 1.1856949 1.0525972 Standard basis: 6-311+G(d,p) (5D, 7F) There are 204 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 204 basis functions, 322 primitive gaussians, 211 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 372.1511932210 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F ------------------------------------------------------------------------------ United Atom Topological Model (UA0 parameters set). Nord Group Hybr Charge Alpha Radius Bonded to 1 NH2 * 0.00 1.00 2.030 C3 [s] 3 CH * 0.00 1.00 2.125 N1 [s] C5 [s] C8 [s] 5 CH2 * 0.00 1.00 2.325 C3 [s] S13 [s] 8 C * 0.00 1.00 1.925 C3 [s] O9 [d] O10 [s] 9 O * 0.00 1.00 1.750 C8 [d] 10 OH * 0.00 1.00 1.850 C8 [s] 13 SH * 0.00 1.00 2.217 C5 [s] ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UA0 (Simple United Atom Topological Model). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity : GePol (RMin=0.200 OFac=0.890). Default sphere list used, NSphG= 7. Tesserae with average area of 0.200 Ang**2. 1st derivatives : Analytical q*S(x)*q algorithm for C-PCM (CSMder). Cavity 1st derivative terms included. Solvent : Water, Eps = 78.390000 Eps(inf)= 1.776000 RSolv = 1.385000 Ang. ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 204 RedAO= T NBF= 204 NBsUse= 204 1.00D-06 NBFU= 204 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 255890222. Error on total polarization charges = 0.02466 SCF Done: E(RHF) = -719.506055547 A.U. after 13 cycles Convg = 0.7375D-08 -V/T = 2.0008 S**2 = 0.0000 -------------------------------------------------------------------- Variational C-PCM results ========================= (a.u.) = -719.470049 (a.u.) = -719.506056 Total free energy in solution: with all non electrostatic terms (a.u.) = -719.498320 -------------------------------------------------------------------- (Polarized solute)-Solvent (kcal/mol) = -22.59 -------------------------------------------------------------------- Cavitation energy (kcal/mol) = 18.05 Dispersion energy (kcal/mol) = -14.59 Repulsion energy (kcal/mol) = 1.39 Total non electrostatic (kcal/mol) = 4.85 -------------------------------------------------------------------- Partition over spheres: Sphere on Atom Surface Charge GEl GCav GDR 1 N1 23.61 -0.100 -3.79 3.35 -2.60 2 C3 5.42 -0.053 -0.37 0.95 -0.55 3 C5 20.48 -0.096 -1.04 2.96 -2.01 4 C8 2.12 -0.018 -0.14 0.52 -0.17 5 O9 19.62 0.264 -4.69 2.73 -1.97 6 O10 19.96 -0.100 -6.93 2.95 -2.13 7 S13 36.87 0.059 -4.37 4.59 -3.76 Added spheres: 23.21 0.019 -1.27 0.00 0.00 -------------------------------------------------------------------- After PCM corrections, the SCF energy is -719.506055547 a.u. -------------------------------------------------------------------- ExpMin= 4.05D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 12 204 NBasis= 204 NAE= 32 NBE= 32 NFC= 11 NFV= 0 NROrb= 193 NOA= 21 NOB= 21 NVA= 172 NVB= 172 **** Warning!!: The largest alpha MO coefficient is 0.48183216D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 12 to 32 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4714731417D-01 E2= -0.1492278941D+00 alpha-beta T2 = 0.2616483302D+00 E2= -0.8525109736D+00 beta-beta T2 = 0.4714731417D-01 E2= -0.1492278941D+00 ANorm= 0.1164449638D+01 E2 = -0.1150966762D+01 EUMP2 = -0.72065702230840D+03 DoAtom=TTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 250951777. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. 1 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 4.53D-16 Conv= 1.00D-12. Inverted reduced A of dimension 16 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. D1PCM: C-PCM CSMder 1st derivatives, ID1Alg=0 FixD1E=F DoIter=F I1PDM=2. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.006537600 0.005842033 0.004604254 2 1 0.001061743 -0.002369557 -0.002546081 3 6 0.008082293 -0.002132929 -0.011722474 4 1 -0.000719715 -0.001000044 0.003836555 5 6 -0.000691713 -0.009972268 -0.001736074 6 1 -0.000861326 -0.001355950 -0.000508988 7 1 -0.001833219 0.001146872 0.000015185 8 6 -0.001858435 -0.025103622 0.014336865 9 8 0.004790156 0.002961208 -0.016731981 10 8 -0.001643209 0.033264569 0.001710602 11 1 -0.002320113 -0.009636539 0.006792516 12 1 0.002584731 0.000029252 -0.000110641 13 16 0.004483582 0.011793227 0.007284679 14 1 -0.004537176 -0.003466253 -0.005224416 ------------------------------------------------------------------- Cartesian Forces: Max 0.033264569 RMS 0.008634813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024411033 RMS 0.005119574 Search for a local minimum. Step number 2 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 1.00D+00 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00337 0.00414 0.00634 0.00635 0.01157 Eigenvalues --- 0.01161 0.01267 0.04533 0.05095 0.05384 Eigenvalues --- 0.05933 0.06387 0.10910 0.13606 0.15847 Eigenvalues --- 0.16000 0.16000 0.17005 0.18268 0.18837 Eigenvalues --- 0.23454 0.23635 0.25316 0.27390 0.28972 Eigenvalues --- 0.29218 0.30152 0.34711 0.34823 0.34850 Eigenvalues --- 0.37799 0.39734 0.47688 0.47725 0.54887 Eigenvalues --- 0.791781000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.14810538D-03. Quartic linear search produced a step of 0.44949. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.841 Iteration 1 RMS(Cart)= 0.07566197 RMS(Int)= 0.01205715 Iteration 2 RMS(Cart)= 0.01584939 RMS(Int)= 0.00055663 Iteration 3 RMS(Cart)= 0.00044846 RMS(Int)= 0.00030727 Iteration 4 RMS(Cart)= 0.00000034 RMS(Int)= 0.00030727 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90235 0.00223 0.00568 0.00017 0.00584 1.90819 R2 2.71789 -0.00292 -0.00160 -0.00722 -0.00883 2.70906 R3 1.90363 0.00239 0.00625 0.00003 0.00627 1.90990 R4 2.07198 0.00213 0.00498 0.00238 0.00736 2.07933 R5 2.90789 0.00296 0.00542 0.00651 0.01193 2.91982 R6 2.87223 0.00144 -0.00568 0.01146 0.00578 2.87801 R7 2.06537 0.00062 0.00263 -0.00047 0.00216 2.06753 R8 2.06604 0.00041 0.00282 -0.00138 0.00143 2.06747 R9 3.39792 0.00798 0.01537 0.01832 0.03369 3.43161 R10 2.32392 -0.01749 -0.02432 -0.00390 -0.02822 2.29570 R11 2.59748 -0.02441 -0.04712 -0.02528 -0.07240 2.52508 R12 1.84628 0.01060 0.01445 0.00924 0.02369 1.86997 R13 2.52914 0.00691 0.02409 0.00384 0.02793 2.55707 A1 2.10163 0.00082 0.00325 0.00183 0.00388 2.10551 A2 2.08563 -0.00132 -0.00394 -0.00560 -0.01076 2.07487 A3 2.09576 0.00048 0.00061 0.00238 0.00178 2.09754 A4 1.92283 -0.00042 -0.00030 0.00214 0.00192 1.92474 A5 1.92285 -0.00009 0.00396 -0.00322 0.00083 1.92368 A6 1.97607 0.00311 0.01390 0.00901 0.02300 1.99906 A7 1.90662 0.00075 0.00467 -0.00658 -0.00220 1.90442 A8 1.82843 -0.00089 -0.01402 0.00524 -0.00892 1.81952 A9 1.90411 -0.00254 -0.00900 -0.00677 -0.01596 1.88815 A10 1.89402 0.00054 0.00501 -0.00271 0.00220 1.89622 A11 1.91405 0.00231 0.01398 0.00638 0.02039 1.93445 A12 1.90615 -0.00174 -0.02734 0.01993 -0.00731 1.89884 A13 1.89487 -0.00088 -0.00694 0.00166 -0.00552 1.88934 A14 1.92924 0.00006 0.00868 -0.01585 -0.00723 1.92200 A15 1.92521 -0.00023 0.00684 -0.00934 -0.00230 1.92290 A16 2.13359 0.00451 0.01762 0.00276 0.01996 2.15355 A17 2.02863 -0.01138 -0.02956 -0.02334 -0.05333 1.97530 A18 2.12072 0.00684 0.01183 0.01975 0.03114 2.15187 A19 1.85523 0.00045 -0.02513 0.03179 0.00666 1.86189 A20 1.73696 -0.00888 -0.07829 0.02414 -0.05415 1.68281 D1 -2.29383 -0.00146 -0.01475 -0.06351 -0.07815 -2.37198 D2 -0.18906 -0.00085 -0.00664 -0.07240 -0.07912 -0.26818 D3 1.94847 -0.00202 -0.00575 -0.07721 -0.08288 1.86559 D4 0.86734 0.00014 -0.00595 0.01948 0.01356 0.88090 D5 2.97211 0.00074 0.00216 0.01059 0.01260 2.98470 D6 -1.17354 -0.00042 0.00305 0.00578 0.00883 -1.16471 D7 0.40917 0.00130 0.01019 0.07937 0.08947 0.49865 D8 2.47646 0.00188 0.01250 0.08345 0.09601 2.57247 D9 -1.69511 0.00194 0.01296 0.08840 0.10124 -1.59387 D10 2.52365 0.00120 0.01519 0.07577 0.09096 2.61461 D11 -1.69225 0.00178 0.01750 0.07985 0.09750 -1.59475 D12 0.41937 0.00184 0.01797 0.08480 0.10273 0.52209 D13 -1.77018 -0.00082 -0.00390 0.07484 0.07093 -1.69925 D14 0.29710 -0.00024 -0.00158 0.07892 0.07746 0.37457 D15 2.40872 -0.00018 -0.00112 0.08387 0.08269 2.49141 D16 2.37159 0.00032 -0.00113 0.00814 0.00696 2.37855 D17 -0.79322 -0.00054 -0.01156 -0.03159 -0.04311 -0.83633 D18 0.27598 -0.00031 0.00036 -0.00285 -0.00232 0.27366 D19 -2.88883 -0.00117 -0.01008 -0.04258 -0.05239 -2.94122 D20 -1.76368 0.00048 0.00704 0.00523 0.01201 -1.75167 D21 1.35470 -0.00038 -0.00340 -0.03450 -0.03807 1.31663 D22 3.03850 -0.00097 -0.00674 -0.02024 -0.02699 3.01151 D23 0.95590 -0.00058 -0.00119 -0.01970 -0.02083 0.93507 D24 -1.13987 0.00063 -0.00236 -0.00551 -0.00791 -1.14778 D25 2.83847 0.00546 0.03951 0.23705 0.27664 3.11511 D26 -0.32616 0.00458 0.02916 0.19740 0.22646 -0.09969 Item Value Threshold Converged? Maximum Force 0.024411 0.000450 NO RMS Force 0.005120 0.000300 NO Maximum Displacement 0.395904 0.001800 NO RMS Displacement 0.086279 0.001200 NO Predicted change in Energy=-5.526298D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.555499 0.348255 -0.908524 2 1 0 1.379831 0.329746 -1.902727 3 6 0 0.499161 0.087698 0.024956 4 1 0 0.532170 0.814118 0.850765 5 6 0 -0.872371 0.184882 -0.679883 6 1 0 -0.743437 -0.078655 -1.733901 7 1 0 -1.587927 -0.514225 -0.236944 8 6 0 0.584272 -1.267681 0.714276 9 8 0 0.392300 -1.426229 1.903320 10 8 0 0.803171 -2.276408 -0.134268 11 1 0 0.865602 -3.098897 0.412367 12 1 0 2.505900 0.457976 -0.582694 13 16 0 -1.486738 1.887335 -0.532214 14 1 0 -2.554841 1.734049 -1.348704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.009772 0.000000 3 C 1.433571 2.133103 0.000000 4 H 2.087901 2.921449 1.100334 0.000000 5 C 2.444078 2.566855 1.545103 2.170612 0.000000 6 H 2.479638 2.168769 2.159931 3.017403 1.094089 7 H 3.328066 3.506381 2.187885 2.728080 1.094059 8 C 2.487572 3.167553 1.522977 2.086919 2.485040 9 O 3.522540 4.306350 2.414879 2.479231 3.296666 10 O 2.838014 3.201877 2.388885 3.255009 3.027058 11 H 3.755472 4.168895 3.230906 3.951589 3.872565 12 H 1.010676 1.739816 2.129166 2.465208 3.390684 13 S 3.430100 3.538588 2.737321 2.672157 1.815930 14 H 4.359940 4.214338 3.731533 3.900459 2.382844 6 7 8 9 10 6 H 0.000000 7 H 1.773067 0.000000 8 C 3.028229 2.488165 0.000000 9 O 4.041687 3.055124 1.214831 0.000000 10 O 3.127450 2.972067 1.336216 2.245748 0.000000 11 H 4.039473 3.622422 1.877138 2.290147 0.989543 12 H 3.488759 4.221864 2.890100 3.767996 3.252265 13 S 2.421087 2.421759 3.974538 4.521318 4.768522 14 H 2.591419 2.688060 4.808357 5.408202 5.369810 11 12 13 14 11 H 0.000000 12 H 4.041296 0.000000 13 S 5.593590 4.241082 0.000000 14 H 6.177230 5.275057 1.353143 0.000000 Stoichiometry C3H7NO2S Framework group C1[X(C3H7NO2S)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.238441 1.759300 -0.448875 2 1 0 0.146661 2.311465 0.303755 3 6 0 -0.191453 0.327252 -0.402437 4 1 0 0.114387 -0.076178 -1.379393 5 6 0 0.813236 -0.139422 0.674668 6 1 0 0.864179 0.621895 1.458780 7 1 0 0.486910 -1.079114 1.130142 8 6 0 -1.531404 -0.340837 -0.123781 9 8 0 -1.928639 -1.318897 -0.724961 10 8 0 -2.185488 0.202189 0.907126 11 1 0 -3.044092 -0.283339 0.986226 12 1 0 -0.742770 2.227373 -1.189162 13 16 0 2.443037 -0.350679 -0.097809 14 1 0 3.125950 -0.574632 1.048695 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8255318 1.1868127 1.0618508 Standard basis: 6-311+G(d,p) (5D, 7F) There are 204 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 204 basis functions, 322 primitive gaussians, 211 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 373.5040597555 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F ------------------------------------------------------------------------------ United Atom Topological Model (UA0 parameters set). Nord Group Hybr Charge Alpha Radius Bonded to 1 NH2 * 0.00 1.00 2.030 C3 [s] 3 CH * 0.00 1.00 2.125 N1 [s] C5 [s] C8 [s] 5 CH2 * 0.00 1.00 2.325 C3 [s] S13 [s] 8 C * 0.00 1.00 1.925 C3 [s] O9 [d] O10 [s] 9 O * 0.00 1.00 1.750 C8 [d] 10 OH * 0.00 1.00 1.850 C8 [s] 13 SH * 0.00 1.00 2.217 C5 [s] ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UA0 (Simple United Atom Topological Model). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity : GePol (RMin=0.200 OFac=0.890). Default sphere list used, NSphG= 7. Tesserae with average area of 0.200 Ang**2. 1st derivatives : Analytical q*S(x)*q algorithm for C-PCM (CSMder). Cavity 1st derivative terms included. Solvent : Water, Eps = 78.390000 Eps(inf)= 1.776000 RSolv = 1.385000 Ang. ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 204 RedAO= T NBF= 204 NBsUse= 204 1.00D-06 NBFU= 204 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 255890222. Warning! D( 288, 329)=0.26341500D+02 is big! D( 288, 288)=0.23886934D+02 D( 329, 329)=0.15641954D+02 Warning! D( 329, 288)=0.26341500D+02 is big! D( 329, 329)=0.15641954D+02 D( 288, 288)=0.23886934D+02 Error on total polarization charges = 0.02493 SCF Done: E(RHF) = -719.512795005 A.U. after 14 cycles Convg = 0.2999D-08 -V/T = 2.0007 S**2 = 0.0000 -------------------------------------------------------------------- Variational C-PCM results ========================= (a.u.) = -719.476199 (a.u.) = -719.512795 Total free energy in solution: with all non electrostatic terms (a.u.) = -719.505225 -------------------------------------------------------------------- (Polarized solute)-Solvent (kcal/mol) = -22.96 -------------------------------------------------------------------- Cavitation energy (kcal/mol) = 17.95 Dispersion energy (kcal/mol) = -14.62 Repulsion energy (kcal/mol) = 1.42 Total non electrostatic (kcal/mol) = 4.75 -------------------------------------------------------------------- Partition over spheres: Sphere on Atom Surface Charge GEl GCav GDR 1 N1 23.53 -0.099 -3.79 3.34 -2.59 2 C3 5.58 -0.051 -0.32 0.96 -0.57 3 C5 20.52 -0.093 -1.02 2.95 -2.04 4 C8 2.23 -0.017 -0.12 0.53 -0.18 5 O9 19.59 0.267 -4.65 2.73 -1.99 6 O10 19.23 -0.120 -7.36 2.86 -2.10 7 S13 36.29 0.059 -4.44 4.59 -3.73 Added spheres: 23.54 0.030 -1.27 0.00 0.00 -------------------------------------------------------------------- After PCM corrections, the SCF energy is -719.512795005 a.u. -------------------------------------------------------------------- ExpMin= 4.05D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 12 204 NBasis= 204 NAE= 32 NBE= 32 NFC= 11 NFV= 0 NROrb= 193 NOA= 21 NOB= 21 NVA= 172 NVB= 172 **** Warning!!: The largest alpha MO coefficient is 0.43784364D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 12 to 32 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4692131650D-01 E2= -0.1490796094D+00 alpha-beta T2 = 0.2605828522D+00 E2= -0.8512375421D+00 beta-beta T2 = 0.4692131650D-01 E2= -0.1490796094D+00 ANorm= 0.1163797871D+01 E2 = -0.1149396761D+01 EUMP2 = -0.72066219176566D+03 DoAtom=TTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 250951777. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. 1 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 6.59D-16 Conv= 1.00D-12. Inverted reduced A of dimension 16 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. D1PCM: C-PCM CSMder 1st derivatives, ID1Alg=0 FixD1E=F DoIter=F I1PDM=2. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.002536675 0.008378763 0.001381649 2 1 0.001081385 -0.003864970 0.000129947 3 6 0.002356388 0.000683658 -0.002414959 4 1 -0.000794352 -0.000566984 0.000696025 5 6 0.003122618 -0.002626524 0.001124155 6 1 -0.000166578 -0.000688039 0.000218456 7 1 -0.000052752 0.001703006 0.001560050 8 6 -0.005916556 -0.001639388 -0.006677921 9 8 0.001292627 0.000502835 0.008219503 10 8 0.004059400 0.000437590 -0.001795720 11 1 -0.001333384 -0.002783402 -0.000681739 12 1 -0.000052824 -0.001382475 -0.000640609 13 16 -0.001131662 0.001327231 -0.001092520 14 1 0.000072365 0.000518699 -0.000026317 ------------------------------------------------------------------- Cartesian Forces: Max 0.008378763 RMS 0.002761345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007798195 RMS 0.001688919 Search for a local minimum. Step number 3 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 Trust test= 9.35D-01 RLast= 4.96D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00306 0.00415 0.00632 0.00664 0.01032 Eigenvalues --- 0.01167 0.01539 0.04501 0.05106 0.05467 Eigenvalues --- 0.05856 0.06310 0.10976 0.13605 0.15443 Eigenvalues --- 0.16000 0.16004 0.16818 0.18375 0.18874 Eigenvalues --- 0.23141 0.23621 0.25395 0.27329 0.29009 Eigenvalues --- 0.29425 0.30278 0.34728 0.34823 0.34856 Eigenvalues --- 0.39396 0.41908 0.47688 0.47753 0.54580 Eigenvalues --- 0.838271000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.01739962D-03. Quartic linear search produced a step of 0.25911. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.992 Iteration 1 RMS(Cart)= 0.10112585 RMS(Int)= 0.00785100 Iteration 2 RMS(Cart)= 0.00835975 RMS(Int)= 0.00216249 Iteration 3 RMS(Cart)= 0.00006768 RMS(Int)= 0.00216139 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00216139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90819 -0.00023 0.00151 0.00050 0.00201 1.91020 R2 2.70906 -0.00109 -0.00229 -0.00339 -0.00568 2.70338 R3 1.90990 -0.00041 0.00163 0.00017 0.00180 1.91170 R4 2.07933 0.00012 0.00191 0.00131 0.00322 2.08255 R5 2.91982 -0.00241 0.00309 -0.00827 -0.00518 2.91465 R6 2.87801 0.00257 0.00150 0.00862 0.01012 2.88813 R7 2.06753 -0.00005 0.00056 0.00031 0.00087 2.06840 R8 2.06747 -0.00042 0.00037 -0.00085 -0.00048 2.06700 R9 3.43161 0.00197 0.00873 0.01075 0.01948 3.45109 R10 2.29570 0.00780 -0.00731 0.00655 -0.00076 2.29494 R11 2.52508 0.00370 -0.01876 0.00155 -0.01721 2.50787 R12 1.86997 0.00188 0.00614 0.00648 0.01261 1.88258 R13 2.55707 -0.00008 0.00724 0.00413 0.01137 2.56844 A1 2.10551 -0.00016 0.00100 -0.00643 -0.01323 2.09228 A2 2.07487 -0.00044 -0.00279 -0.00976 -0.02081 2.05406 A3 2.09754 0.00032 0.00046 -0.00362 -0.01097 2.08657 A4 1.92474 -0.00034 0.00050 0.00216 0.00256 1.92730 A5 1.92368 0.00050 0.00022 -0.00075 -0.00044 1.92324 A6 1.99906 0.00085 0.00596 0.00723 0.01312 2.01219 A7 1.90442 -0.00016 -0.00057 -0.00450 -0.00508 1.89934 A8 1.81952 0.00094 -0.00231 0.01102 0.00854 1.82805 A9 1.88815 -0.00184 -0.00414 -0.01539 -0.01952 1.86863 A10 1.89622 -0.00027 0.00057 0.00050 0.00105 1.89727 A11 1.93445 -0.00067 0.00528 -0.00126 0.00401 1.93846 A12 1.89884 0.00164 -0.00190 0.00225 0.00036 1.89919 A13 1.88934 0.00065 -0.00143 0.00524 0.00377 1.89311 A14 1.92200 -0.00079 -0.00187 -0.00410 -0.00598 1.91602 A15 1.92290 -0.00057 -0.00060 -0.00267 -0.00326 1.91964 A16 2.15355 -0.00050 0.00517 0.00506 0.00511 2.15866 A17 1.97530 -0.00183 -0.01382 -0.00936 -0.02834 1.94696 A18 2.15187 0.00244 0.00807 0.01739 0.02022 2.17209 A19 1.86189 0.00335 0.00173 0.01848 0.02020 1.88209 A20 1.68281 0.00115 -0.01403 -0.00659 -0.02062 1.66219 D1 -2.37198 -0.00166 -0.02025 -0.14724 -0.16668 -2.53866 D2 -0.26818 -0.00176 -0.02050 -0.15194 -0.17164 -0.43982 D3 1.86559 -0.00318 -0.02148 -0.16753 -0.18824 1.67735 D4 0.88090 0.00131 0.00351 0.06219 0.06493 0.94583 D5 2.98470 0.00121 0.00326 0.05749 0.05997 3.04467 D6 -1.16471 -0.00020 0.00229 0.04189 0.04337 -1.12134 D7 0.49865 0.00097 0.02318 0.13760 0.16080 0.65945 D8 2.57247 0.00119 0.02488 0.14358 0.16849 2.74095 D9 -1.59387 0.00113 0.02623 0.14094 0.16720 -1.42668 D10 2.61461 0.00076 0.02357 0.13692 0.16045 2.77506 D11 -1.59475 0.00098 0.02526 0.14289 0.16813 -1.42662 D12 0.52209 0.00092 0.02662 0.14026 0.16684 0.68893 D13 -1.69925 0.00083 0.01838 0.13966 0.15803 -1.54122 D14 0.37457 0.00105 0.02007 0.14563 0.16572 0.54029 D15 2.49141 0.00099 0.02143 0.14299 0.16443 2.65584 D16 2.37855 -0.00065 0.00180 -0.09183 -0.08960 2.28895 D17 -0.83633 0.00117 -0.01117 0.10310 0.09166 -0.74467 D18 0.27366 -0.00135 -0.00060 -0.10608 -0.10638 0.16728 D19 -2.94122 0.00047 -0.01358 0.08885 0.07487 -2.86635 D20 -1.75167 -0.00080 0.00311 -0.09952 -0.09609 -1.84776 D21 1.31663 0.00102 -0.00986 0.09541 0.08517 1.40180 D22 3.01151 -0.00009 -0.00699 -0.02069 -0.02768 2.98383 D23 0.93507 -0.00028 -0.00540 -0.02025 -0.02564 0.90942 D24 -1.14778 -0.00023 -0.00205 -0.02247 -0.02453 -1.17232 D25 3.11511 0.00074 0.07168 0.00196 0.07312 -3.09495 D26 -0.09969 0.00241 0.05868 0.19608 0.25528 0.15559 Item Value Threshold Converged? Maximum Force 0.007798 0.000450 NO RMS Force 0.001689 0.000300 NO Maximum Displacement 0.273599 0.001800 NO RMS Displacement 0.103028 0.001200 NO Predicted change in Energy=-2.908209D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.516095 0.402181 -0.875719 2 1 0 1.360032 0.263607 -1.864774 3 6 0 0.478073 0.094882 0.059481 4 1 0 0.502596 0.799416 0.906543 5 6 0 -0.900597 0.188180 -0.625684 6 1 0 -0.812461 -0.198452 -1.645872 7 1 0 -1.645966 -0.408641 -0.092162 8 6 0 0.566842 -1.288977 0.702016 9 8 0 0.476265 -1.483612 1.897320 10 8 0 0.884329 -2.220443 -0.188371 11 1 0 0.884069 -3.100870 0.277782 12 1 0 2.473515 0.465972 -0.555302 13 16 0 -1.418632 1.938821 -0.670839 14 1 0 -2.491567 1.729898 -1.478596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.010836 0.000000 3 C 1.430567 2.123459 0.000000 4 H 2.088405 2.949998 1.102036 0.000000 5 C 2.438999 2.579046 1.542364 2.165705 0.000000 6 H 2.525088 2.231847 2.158646 3.039727 1.094549 7 H 3.357086 3.553884 2.188166 2.659536 1.093808 8 C 2.500069 3.102915 1.528331 2.099367 2.469445 9 O 3.511012 4.241128 2.422663 2.488884 3.325084 10 O 2.783834 3.034324 2.363727 3.234826 3.029632 11 H 3.741843 4.017063 3.228827 3.969016 3.849563 12 H 1.011627 1.730756 2.120721 2.476429 3.386260 13 S 3.319015 3.457282 2.744261 2.734500 1.826237 14 H 4.264698 4.139318 3.722596 3.939505 2.373929 6 7 8 9 10 6 H 0.000000 7 H 1.775648 0.000000 8 C 2.933309 2.510424 0.000000 9 O 3.983298 3.101203 1.214429 0.000000 10 O 3.015270 3.113563 1.327108 2.249342 0.000000 11 H 3.873331 3.712955 1.887741 2.324807 0.996218 12 H 3.525400 4.236694 2.880294 3.715540 3.142766 13 S 2.426123 2.428400 4.030573 4.679649 4.778690 14 H 2.562403 2.685255 4.818977 5.525530 5.354115 11 12 13 14 11 H 0.000000 12 H 3.992835 0.000000 13 S 5.621459 4.163105 0.000000 14 H 6.149480 5.205960 1.359158 0.000000 Stoichiometry C3H7NO2S Framework group C1[X(C3H7NO2S)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.153559 1.687381 -0.462418 2 1 0 0.146397 2.211338 0.348313 3 6 0 -0.192034 0.258182 -0.413083 4 1 0 0.072903 -0.167803 -1.394322 5 6 0 0.803919 -0.265134 0.641955 6 1 0 0.794081 0.413225 1.500890 7 1 0 0.522734 -1.264469 0.986457 8 6 0 -1.555678 -0.347192 -0.081735 9 8 0 -2.066864 -1.245239 -0.719730 10 8 0 -2.158527 0.315766 0.897181 11 1 0 -3.016904 -0.148756 1.096827 12 1 0 -0.690494 2.176960 -1.166266 13 16 0 2.474662 -0.305813 -0.094322 14 1 0 3.117491 -0.578499 1.071750 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0540121 1.1565534 1.0507486 Standard basis: 6-311+G(d,p) (5D, 7F) There are 204 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 204 basis functions, 322 primitive gaussians, 211 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 373.6061653720 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F ------------------------------------------------------------------------------ United Atom Topological Model (UA0 parameters set). Nord Group Hybr Charge Alpha Radius Bonded to 1 NH2 * 0.00 1.00 2.030 C3 [s] 3 CH * 0.00 1.00 2.125 N1 [s] C5 [s] C8 [s] 5 CH2 * 0.00 1.00 2.325 C3 [s] S13 [s] 8 C * 0.00 1.00 1.925 C3 [s] O9 [d] O10 [s] 9 O * 0.00 1.00 1.750 C8 [d] 10 OH * 0.00 1.00 1.850 C8 [s] 13 SH * 0.00 1.00 2.217 C5 [s] ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UA0 (Simple United Atom Topological Model). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity : GePol (RMin=0.200 OFac=0.890). Default sphere list used, NSphG= 7. Tesserae with average area of 0.200 Ang**2. 1st derivatives : Analytical q*S(x)*q algorithm for C-PCM (CSMder). Cavity 1st derivative terms included. Solvent : Water, Eps = 78.390000 Eps(inf)= 1.776000 RSolv = 1.385000 Ang. ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 204 RedAO= T NBF= 204 NBsUse= 204 1.00D-06 NBFU= 204 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 255890222. Error on total polarization charges = 0.02514 SCF Done: E(RHF) = -719.514357599 A.U. after 14 cycles Convg = 0.3507D-08 -V/T = 2.0007 S**2 = 0.0000 -------------------------------------------------------------------- Variational C-PCM results ========================= (a.u.) = -719.476626 (a.u.) = -719.514358 Total free energy in solution: with all non electrostatic terms (a.u.) = -719.506881 -------------------------------------------------------------------- (Polarized solute)-Solvent (kcal/mol) = -23.68 -------------------------------------------------------------------- Cavitation energy (kcal/mol) = 17.90 Dispersion energy (kcal/mol) = -14.65 Repulsion energy (kcal/mol) = 1.43 Total non electrostatic (kcal/mol) = 4.69 -------------------------------------------------------------------- Partition over spheres: Sphere on Atom Surface Charge GEl GCav GDR 1 N1 23.19 -0.097 -3.88 3.28 -2.53 2 C3 5.82 -0.053 -0.32 0.99 -0.62 3 C5 21.05 -0.094 -1.06 2.99 -2.11 4 C8 2.05 -0.015 -0.10 0.52 -0.15 5 O9 19.75 0.273 -4.67 2.74 -2.00 6 O10 19.02 -0.130 -7.88 2.83 -2.11 7 S13 35.90 0.062 -4.51 4.56 -3.68 Added spheres: 23.36 0.030 -1.26 0.00 0.00 -------------------------------------------------------------------- After PCM corrections, the SCF energy is -719.514357599 a.u. -------------------------------------------------------------------- ExpMin= 4.05D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 12 204 NBasis= 204 NAE= 32 NBE= 32 NFC= 11 NFV= 0 NROrb= 193 NOA= 21 NOB= 21 NVA= 172 NVB= 172 **** Warning!!: The largest alpha MO coefficient is 0.50112311D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 12 to 32 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4700383771D-01 E2= -0.1492024106D+00 alpha-beta T2 = 0.2609510607D+00 E2= -0.8516180110D+00 beta-beta T2 = 0.4700383771D-01 E2= -0.1492024106D+00 ANorm= 0.1164026948D+01 E2 = -0.1150022832D+01 EUMP2 = -0.72066438043139D+03 DoAtom=TTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 250951777. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 6.11D-16 Conv= 1.00D-12. Inverted reduced A of dimension 15 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. D1PCM: C-PCM CSMder 1st derivatives, ID1Alg=0 FixD1E=F DoIter=F I1PDM=2. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.001943530 0.015177849 0.001571707 2 1 0.001070752 -0.006607544 0.000725222 3 6 -0.008549520 -0.002498662 -0.000096965 4 1 0.000310428 -0.001473666 -0.000762463 5 6 0.003423200 0.003382210 0.000227324 6 1 -0.000027444 -0.000413892 0.000294867 7 1 0.000616358 0.001501492 0.001984590 8 6 0.019114232 0.011585101 -0.003400756 9 8 -0.008293450 -0.003389097 0.007406481 10 8 -0.005267896 -0.013830825 -0.004582732 11 1 0.001236559 0.001961295 -0.001203540 12 1 0.000018319 -0.003956785 -0.000197140 13 16 -0.003466753 -0.003649441 -0.003880996 14 1 0.001758745 0.002211965 0.001914400 ------------------------------------------------------------------- Cartesian Forces: Max 0.019114232 RMS 0.005680071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011231176 RMS 0.002942962 Search for a local minimum. Step number 4 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 Trust test= 7.53D-01 RLast= 6.88D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00117 0.00415 0.00628 0.00700 0.01198 Eigenvalues --- 0.01575 0.04000 0.04909 0.05169 0.05535 Eigenvalues --- 0.05847 0.06491 0.11020 0.13618 0.15872 Eigenvalues --- 0.16000 0.16182 0.16782 0.18348 0.19019 Eigenvalues --- 0.23290 0.25205 0.25932 0.27292 0.29020 Eigenvalues --- 0.29335 0.30303 0.34797 0.34822 0.34852 Eigenvalues --- 0.39425 0.42558 0.47689 0.47742 0.54737 Eigenvalues --- 0.813051000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.01465909D-03. Quartic linear search produced a step of -0.02104. Iteration 1 RMS(Cart)= 0.09677287 RMS(Int)= 0.01309241 Iteration 2 RMS(Cart)= 0.01292697 RMS(Int)= 0.00400364 Iteration 3 RMS(Cart)= 0.00026040 RMS(Int)= 0.00399325 Iteration 4 RMS(Cart)= 0.00000296 RMS(Int)= 0.00399324 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00399324 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91020 0.00003 -0.00004 0.00121 0.00117 1.91137 R2 2.70338 -0.00100 0.00012 -0.00664 -0.00652 2.69686 R3 1.91170 -0.00029 -0.00004 0.00050 0.00046 1.91216 R4 2.08255 -0.00152 -0.00007 0.00057 0.00050 2.08304 R5 2.91465 -0.00211 0.00011 -0.01353 -0.01342 2.90122 R6 2.88813 0.00297 -0.00021 0.01686 0.01665 2.90477 R7 2.06840 -0.00013 -0.00002 0.00046 0.00044 2.06884 R8 2.06700 -0.00027 0.00001 -0.00140 -0.00139 2.06561 R9 3.45109 -0.00085 -0.00041 0.01671 0.01630 3.46738 R10 2.29494 0.00846 0.00002 0.01162 0.01163 2.30657 R11 2.50787 0.01123 0.00036 0.00782 0.00819 2.51606 R12 1.88258 -0.00229 -0.00027 0.00926 0.00899 1.89157 R13 2.56844 -0.00286 -0.00024 0.00403 0.00379 2.57223 A1 2.09228 -0.00188 0.00028 -0.03609 -0.05124 2.04104 A2 2.05406 0.00065 0.00044 -0.03682 -0.05587 1.99819 A3 2.08657 -0.00062 0.00023 -0.02912 -0.04431 2.04226 A4 1.92730 -0.00041 -0.00005 -0.00159 -0.00175 1.92555 A5 1.92324 0.00055 0.00001 0.00161 0.00166 1.92491 A6 2.01219 -0.00109 -0.00028 0.01033 0.01000 2.02218 A7 1.89934 -0.00046 0.00011 -0.00708 -0.00692 1.89243 A8 1.82805 0.00053 -0.00018 0.01456 0.01428 1.84234 A9 1.86863 0.00091 0.00041 -0.01866 -0.01822 1.85041 A10 1.89727 -0.00036 -0.00002 0.00158 0.00157 1.89884 A11 1.93846 -0.00238 -0.00008 -0.00676 -0.00682 1.93163 A12 1.89919 0.00371 -0.00001 0.00930 0.00930 1.90849 A13 1.89311 0.00120 -0.00008 0.00960 0.00952 1.90263 A14 1.91602 -0.00134 0.00013 -0.00769 -0.00758 1.90844 A15 1.91964 -0.00087 0.00007 -0.00613 -0.00605 1.91359 A16 2.15866 -0.00154 -0.00011 0.00327 0.00137 2.16003 A17 1.94696 0.00593 0.00060 -0.01051 -0.01171 1.93525 A18 2.17209 -0.00362 -0.00043 0.01802 0.01581 2.18790 A19 1.88209 0.00083 -0.00042 0.02757 0.02714 1.90924 A20 1.66219 0.00473 0.00043 -0.00305 -0.00262 1.65958 D1 -2.53866 -0.00367 0.00351 -0.23647 -0.22945 -2.76811 D2 -0.43982 -0.00416 0.00361 -0.24528 -0.23811 -0.67793 D3 1.67735 -0.00331 0.00396 -0.26121 -0.25371 1.42364 D4 0.94583 0.00226 -0.00137 0.10707 0.10215 1.04798 D5 3.04467 0.00178 -0.00126 0.09827 0.09348 3.13816 D6 -1.12134 0.00263 -0.00091 0.08233 0.07789 -1.04346 D7 0.65945 0.00101 -0.00338 0.14841 0.14505 0.80450 D8 2.74095 0.00082 -0.00354 0.15713 0.15361 2.89456 D9 -1.42668 0.00068 -0.00352 0.15135 0.14785 -1.27883 D10 2.77506 0.00055 -0.00338 0.14294 0.13953 2.91459 D11 -1.42662 0.00036 -0.00354 0.15166 0.14810 -1.27853 D12 0.68893 0.00021 -0.00351 0.14588 0.14233 0.83126 D13 -1.54122 0.00140 -0.00332 0.14715 0.14385 -1.39737 D14 0.54029 0.00121 -0.00349 0.15588 0.15241 0.69269 D15 2.65584 0.00106 -0.00346 0.15009 0.14664 2.80248 D16 2.28895 0.00304 0.00188 0.04829 0.05010 2.33906 D17 -0.74467 -0.00431 -0.00193 -0.05871 -0.06042 -0.80509 D18 0.16728 0.00384 0.00224 0.03368 0.03568 0.20296 D19 -2.86635 -0.00352 -0.00158 -0.07332 -0.07484 -2.94119 D20 -1.84776 0.00371 0.00202 0.04310 0.04500 -1.80276 D21 1.40180 -0.00364 -0.00179 -0.06390 -0.06552 1.33628 D22 2.98383 0.00086 0.00058 -0.01315 -0.01258 2.97125 D23 0.90942 -0.00014 0.00054 -0.01612 -0.01556 0.89386 D24 -1.17232 -0.00025 0.00052 -0.01939 -0.01889 -1.19120 D25 -3.09495 0.00275 -0.00154 0.16958 0.16847 -2.92648 D26 0.15559 -0.00483 -0.00537 0.06271 0.05692 0.21251 Item Value Threshold Converged? Maximum Force 0.011231 0.000450 NO RMS Force 0.002943 0.000300 NO Maximum Displacement 0.307107 0.001800 NO RMS Displacement 0.101548 0.001200 NO Predicted change in Energy=-4.189553D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.500829 0.501957 -0.853000 2 1 0 1.384577 0.173954 -1.802707 3 6 0 0.493772 0.130161 0.087357 4 1 0 0.498956 0.820293 0.946864 5 6 0 -0.893077 0.182943 -0.569066 6 1 0 -0.840372 -0.310222 -1.545059 7 1 0 -1.632913 -0.330961 0.050093 8 6 0 0.625137 -1.278336 0.688755 9 8 0 0.507900 -1.521254 1.879164 10 8 0 0.877364 -2.177817 -0.259954 11 1 0 0.760174 -3.098376 0.115268 12 1 0 2.457866 0.504784 -0.524440 13 16 0 -1.390599 1.934040 -0.798944 14 1 0 -2.477020 1.650799 -1.568508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.011456 0.000000 3 C 1.427119 2.089926 0.000000 4 H 2.084371 2.960105 1.102299 0.000000 5 C 2.431702 2.590301 1.535261 2.154534 0.000000 6 H 2.572897 2.291551 2.153754 3.046563 1.094784 7 H 3.365958 3.576738 2.176422 2.583496 1.093075 8 C 2.512626 2.982160 1.537140 2.118204 2.454062 9 O 3.541753 4.147103 2.436790 2.520338 3.295581 10 O 2.814534 2.858003 2.365276 3.253962 2.967018 11 H 3.801120 3.844041 3.239629 4.014443 3.737460 12 H 1.011869 1.701577 2.091005 2.470144 3.366659 13 S 3.227095 3.436138 2.755062 2.803337 1.834861 14 H 4.201794 4.140997 3.725565 3.984127 2.379572 6 7 8 9 10 6 H 0.000000 7 H 1.781309 0.000000 8 C 2.841634 2.530652 0.000000 9 O 3.874240 3.057021 1.220585 0.000000 10 O 2.844296 3.131852 1.331440 2.267907 0.000000 11 H 3.618319 3.659194 1.913026 2.379556 1.000976 12 H 3.547431 4.214621 2.830239 3.699258 3.124786 13 S 2.428199 2.431010 4.073794 4.766090 4.726683 14 H 2.554364 2.694394 4.826846 5.555007 5.255712 11 12 13 14 11 H 0.000000 12 H 4.034123 0.000000 13 S 5.548587 4.114463 0.000000 14 H 5.989089 5.172672 1.361163 0.000000 Stoichiometry C3H7NO2S Framework group C1[X(C3H7NO2S)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.058690 1.676065 -0.432098 2 1 0 0.078125 2.112090 0.470236 3 6 0 -0.195206 0.255602 -0.449836 4 1 0 0.042323 -0.139411 -1.451139 5 6 0 0.763687 -0.384072 0.564249 6 1 0 0.695731 0.165061 1.508911 7 1 0 0.497954 -1.429646 0.740240 8 6 0 -1.593071 -0.287919 -0.113149 9 8 0 -2.154392 -1.160706 -0.755792 10 8 0 -2.091418 0.317981 0.962616 11 1 0 -2.898791 -0.180832 1.280872 12 1 0 -0.644705 2.202055 -1.067551 13 16 0 2.480544 -0.283295 -0.075251 14 1 0 3.065491 -0.688914 1.084954 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1146465 1.1483601 1.0555221 Standard basis: 6-311+G(d,p) (5D, 7F) There are 204 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 204 basis functions, 322 primitive gaussians, 211 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 373.6746474450 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F ------------------------------------------------------------------------------ United Atom Topological Model (UA0 parameters set). Nord Group Hybr Charge Alpha Radius Bonded to 1 NH2 * 0.00 1.00 2.030 C3 [s] 3 CH * 0.00 1.00 2.125 N1 [s] C5 [s] C8 [s] 5 CH2 * 0.00 1.00 2.325 C3 [s] S13 [s] 8 C * 0.00 1.00 1.925 C3 [s] O9 [d] O10 [s] 9 O * 0.00 1.00 1.750 C8 [d] 10 OH * 0.00 1.00 1.850 C8 [s] 13 SH * 0.00 1.00 2.217 C5 [s] ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UA0 (Simple United Atom Topological Model). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity : GePol (RMin=0.200 OFac=0.890). Default sphere list used, NSphG= 7. Tesserae with average area of 0.200 Ang**2. 1st derivatives : Analytical q*S(x)*q algorithm for C-PCM (CSMder). Cavity 1st derivative terms included. Solvent : Water, Eps = 78.390000 Eps(inf)= 1.776000 RSolv = 1.385000 Ang. ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 204 RedAO= T NBF= 204 NBsUse= 204 1.00D-06 NBFU= 204 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 255890222. Error on total polarization charges = 0.02511 SCF Done: E(RHF) = -719.518236956 A.U. after 14 cycles Convg = 0.4214D-08 -V/T = 2.0008 S**2 = 0.0000 -------------------------------------------------------------------- Variational C-PCM results ========================= (a.u.) = -719.479154 (a.u.) = -719.518237 Total free energy in solution: with all non electrostatic terms (a.u.) = -719.510794 -------------------------------------------------------------------- (Polarized solute)-Solvent (kcal/mol) = -24.52 -------------------------------------------------------------------- Cavitation energy (kcal/mol) = 17.87 Dispersion energy (kcal/mol) = -14.64 Repulsion energy (kcal/mol) = 1.44 Total non electrostatic (kcal/mol) = 4.67 -------------------------------------------------------------------- Partition over spheres: Sphere on Atom Surface Charge GEl GCav GDR 1 N1 22.40 -0.096 -4.02 3.25 -2.49 2 C3 6.20 -0.056 -0.36 1.02 -0.67 3 C5 20.84 -0.090 -0.99 2.96 -2.11 4 C8 2.20 -0.017 -0.12 0.53 -0.17 5 O9 19.72 0.273 -4.58 2.75 -1.99 6 O10 18.86 -0.139 -8.42 2.81 -2.12 7 S13 35.28 0.062 -4.57 4.54 -3.64 Added spheres: 24.24 0.038 -1.46 0.00 0.00 -------------------------------------------------------------------- After PCM corrections, the SCF energy is -719.518236956 a.u. -------------------------------------------------------------------- ExpMin= 4.05D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 12 204 NBasis= 204 NAE= 32 NBE= 32 NFC= 11 NFV= 0 NROrb= 193 NOA= 21 NOB= 21 NVA= 172 NVB= 172 **** Warning!!: The largest alpha MO coefficient is 0.47733000D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 12 to 32 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4715488780D-01 E2= -0.1493043681D+00 alpha-beta T2 = 0.2617510395D+00 E2= -0.8524647957D+00 beta-beta T2 = 0.4715488780D-01 E2= -0.1493043681D+00 ANorm= 0.1164500243D+01 E2 = -0.1151073532D+01 EUMP2 = -0.72066931048811D+03 DoAtom=TTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 250951777. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 5.65D-16 Conv= 1.00D-12. Inverted reduced A of dimension 15 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. D1PCM: C-PCM CSMder 1st derivatives, ID1Alg=0 FixD1E=F DoIter=F I1PDM=2. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000672112 0.018937028 -0.003112666 2 1 0.001178872 -0.007401959 -0.000280857 3 6 -0.007118042 -0.007977502 0.007840592 4 1 0.001891661 -0.001988735 -0.001160593 5 6 0.000440811 0.005592044 -0.002114761 6 1 -0.000176089 -0.000304666 0.000521354 7 1 0.000402362 0.000840942 0.001330066 8 6 0.003744918 0.010663421 0.002509236 9 8 -0.002163641 -0.002488301 -0.004400360 10 8 -0.004383195 -0.012549610 -0.002197855 11 1 0.003797909 0.005816137 0.000526392 12 1 0.002126825 -0.005027448 0.001083082 13 16 -0.002852919 -0.006196499 -0.003087135 14 1 0.002438416 0.002085149 0.002543507 ------------------------------------------------------------------- Cartesian Forces: Max 0.018937028 RMS 0.005225335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006615965 RMS 0.002657961 Search for a local minimum. Step number 5 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 Trust test= 1.18D+00 RLast= 6.75D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00184 0.00416 0.00574 0.00644 0.01252 Eigenvalues --- 0.01587 0.04596 0.05040 0.05433 0.05582 Eigenvalues --- 0.05829 0.06315 0.11061 0.13614 0.15874 Eigenvalues --- 0.16000 0.16152 0.16502 0.18352 0.19030 Eigenvalues --- 0.23263 0.23674 0.25531 0.27529 0.29049 Eigenvalues --- 0.29363 0.30623 0.34703 0.34824 0.34848 Eigenvalues --- 0.39023 0.42658 0.47687 0.48534 0.55130 Eigenvalues --- 0.863911000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.56735811D-03. Quartic linear search produced a step of 0.70602. Iteration 1 RMS(Cart)= 0.07137156 RMS(Int)= 0.04348727 Iteration 2 RMS(Cart)= 0.04131483 RMS(Int)= 0.01730401 Iteration 3 RMS(Cart)= 0.00451338 RMS(Int)= 0.01682862 Iteration 4 RMS(Cart)= 0.00040237 RMS(Int)= 0.01682684 Iteration 5 RMS(Cart)= 0.00004356 RMS(Int)= 0.01682682 Iteration 6 RMS(Cart)= 0.00000477 RMS(Int)= 0.01682682 Iteration 7 RMS(Cart)= 0.00000052 RMS(Int)= 0.01682682 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91137 0.00253 0.00083 0.00664 0.00747 1.91884 R2 2.69686 0.00603 -0.00460 0.01485 0.01025 2.70711 R3 1.91216 0.00235 0.00032 0.00580 0.00612 1.91828 R4 2.08304 -0.00214 0.00035 -0.00705 -0.00669 2.07635 R5 2.90122 0.00019 -0.00948 -0.00555 -0.01502 2.88620 R6 2.90477 -0.00263 0.01175 -0.00191 0.00984 2.91461 R7 2.06884 -0.00034 0.00031 -0.00107 -0.00076 2.06809 R8 2.06561 0.00009 -0.00098 -0.00058 -0.00156 2.06406 R9 3.46738 -0.00374 0.01151 -0.00748 0.00403 3.47141 R10 2.30657 -0.00359 0.00821 0.00192 0.01013 2.31670 R11 2.51606 0.00563 0.00578 0.02088 0.02665 2.54271 R12 1.89157 -0.00560 0.00635 -0.00785 -0.00150 1.89007 R13 2.57223 -0.00382 0.00267 -0.01413 -0.01145 2.56077 A1 2.04104 -0.00355 -0.03618 -0.08558 -0.16172 1.87932 A2 1.99819 0.00109 -0.03945 -0.06227 -0.19686 1.80132 A3 2.04226 -0.00255 -0.03128 -0.07531 -0.14547 1.89679 A4 1.92555 -0.00082 -0.00124 -0.01824 -0.01954 1.90601 A5 1.92491 0.00097 0.00118 0.01297 0.01419 1.93910 A6 2.02218 -0.00109 0.00706 -0.00065 0.00638 2.02856 A7 1.89243 0.00017 -0.00489 0.00497 0.00019 1.89261 A8 1.84234 0.00004 0.01008 -0.00142 0.00860 1.85094 A9 1.85041 0.00082 -0.01287 0.00298 -0.00992 1.84049 A10 1.89884 0.00021 0.00111 0.00673 0.00780 1.90665 A11 1.93163 -0.00200 -0.00482 -0.02060 -0.02529 1.90635 A12 1.90849 0.00230 0.00657 0.01769 0.02425 1.93274 A13 1.90263 0.00069 0.00672 0.00817 0.01492 1.91755 A14 1.90844 -0.00073 -0.00535 -0.00297 -0.00853 1.89991 A15 1.91359 -0.00047 -0.00427 -0.00883 -0.01296 1.90063 A16 2.16003 -0.00002 0.00097 -0.00061 -0.00289 2.15714 A17 1.93525 0.00662 -0.00827 0.02337 0.01185 1.94711 A18 2.18790 -0.00660 0.01116 -0.02284 -0.01493 2.17296 A19 1.90924 -0.00347 0.01916 -0.01124 0.00792 1.91716 A20 1.65958 0.00348 -0.00185 0.02375 0.02190 1.68148 D1 -2.76811 -0.00454 -0.16200 -0.21659 -0.35116 -3.11927 D2 -0.67793 -0.00424 -0.16811 -0.21376 -0.35450 -1.03243 D3 1.42364 -0.00319 -0.17912 -0.20019 -0.35184 1.07180 D4 1.04798 0.00233 0.07212 0.13123 0.17593 1.22390 D5 3.13816 0.00263 0.06600 0.13406 0.17259 -2.97244 D6 -1.04346 0.00368 0.05499 0.14763 0.17524 -0.86821 D7 0.80450 0.00080 0.10241 0.00899 0.11148 0.91597 D8 2.89456 0.00056 0.10845 0.01075 0.11922 3.01378 D9 -1.27883 0.00020 0.10438 -0.00181 0.10247 -1.17636 D10 2.91459 0.00048 0.09851 -0.00237 0.09620 3.01079 D11 -1.27853 0.00025 0.10456 -0.00061 0.10394 -1.17458 D12 0.83126 -0.00011 0.10049 -0.01317 0.08719 0.91846 D13 -1.39737 0.00099 0.10156 -0.00031 0.10135 -1.29602 D14 0.69269 0.00076 0.10760 0.00145 0.10910 0.80179 D15 2.80248 0.00040 0.10353 -0.01111 0.09235 2.89483 D16 2.33906 -0.00032 0.03537 0.01517 0.05054 2.38959 D17 -0.80509 -0.00133 -0.04266 -0.01708 -0.05960 -0.86469 D18 0.20296 0.00140 0.02519 0.04002 0.06506 0.26801 D19 -2.94119 0.00038 -0.05284 0.00777 -0.04508 -2.98627 D20 -1.80276 0.00083 0.03177 0.03372 0.06544 -1.73732 D21 1.33628 -0.00018 -0.04626 0.00148 -0.04470 1.29158 D22 2.97125 0.00134 -0.00888 0.05750 0.04860 3.01985 D23 0.89386 0.00015 -0.01099 0.04054 0.02962 0.92348 D24 -1.19120 0.00004 -0.01334 0.03771 0.02433 -1.16688 D25 -2.92648 -0.00281 0.11895 -0.13490 -0.01609 -2.94257 D26 0.21251 -0.00383 0.04018 -0.16772 -0.12740 0.08511 Item Value Threshold Converged? Maximum Force 0.006616 0.000450 NO RMS Force 0.002658 0.000300 NO Maximum Displacement 0.358133 0.001800 NO RMS Displacement 0.095659 0.001200 NO Predicted change in Energy=-4.976402D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.498169 0.607002 -0.854288 2 1 0 1.460786 -0.015562 -1.655580 3 6 0 0.500336 0.175609 0.078669 4 1 0 0.503440 0.847790 0.947824 5 6 0 -0.890897 0.206302 -0.550782 6 1 0 -0.873302 -0.351736 -1.492036 7 1 0 -1.607021 -0.248626 0.137127 8 6 0 0.665111 -1.250681 0.642032 9 8 0 0.502021 -1.536610 1.822959 10 8 0 0.868676 -2.149220 -0.338622 11 1 0 0.787278 -3.076223 0.027986 12 1 0 2.414600 0.421564 -0.459045 13 16 0 -1.411319 1.934163 -0.894582 14 1 0 -2.545285 1.618191 -1.565837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.015408 0.000000 3 C 1.432543 1.991641 0.000000 4 H 2.072455 2.905099 1.098757 0.000000 5 C 2.441375 2.607722 1.527311 2.145111 0.000000 6 H 2.636243 2.363837 2.152229 3.047491 1.094383 7 H 3.370045 3.560836 2.150429 2.512649 1.092251 8 C 2.526647 2.727203 1.542346 2.126788 2.442696 9 O 3.571419 3.915744 2.444227 2.539927 3.257700 10 O 2.873836 2.576328 2.390530 3.281830 2.947812 11 H 3.853559 3.557478 3.264861 4.040364 3.731784 12 H 1.015111 1.591394 2.003506 2.411116 3.313768 13 S 3.198140 3.553805 2.773833 2.870708 1.836992 14 H 4.228277 4.327332 3.749833 4.025758 2.400159 6 7 8 9 10 6 H 0.000000 7 H 1.789734 0.000000 8 C 2.780119 2.534092 0.000000 9 O 3.779502 2.991486 1.225946 0.000000 10 O 2.756048 3.157161 1.345545 2.276435 0.000000 11 H 3.534236 3.706735 1.929917 2.381954 1.000181 12 H 3.532048 4.120438 2.658850 3.563699 3.002217 13 S 2.423169 2.422249 4.100728 4.805431 4.709722 14 H 2.584876 2.695447 4.838569 5.542813 5.230160 11 12 13 14 11 H 0.000000 12 H 3.888430 0.000000 13 S 5.548777 4.137064 0.000000 14 H 5.973589 5.220858 1.355101 0.000000 Stoichiometry C3H7NO2S Framework group C1[X(C3H7NO2S)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.012439 1.697852 -0.401455 2 1 0 -0.196023 1.984299 0.555257 3 6 0 -0.194028 0.278670 -0.473070 4 1 0 0.021250 -0.062163 -1.495203 5 6 0 0.748468 -0.445387 0.486160 6 1 0 0.639023 -0.020462 1.488724 7 1 0 0.496818 -1.508105 0.503919 8 6 0 -1.604974 -0.245805 -0.136933 9 8 0 -2.175899 -1.118119 -0.781958 10 8 0 -2.061327 0.268899 1.019489 11 1 0 -2.884892 -0.220265 1.307275 12 1 0 -0.756686 2.147656 -0.925117 13 16 0 2.494849 -0.256394 -0.051404 14 1 0 3.051023 -0.834731 1.040610 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1286700 1.1411541 1.0543298 Standard basis: 6-311+G(d,p) (5D, 7F) There are 204 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 204 basis functions, 322 primitive gaussians, 211 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 373.4043816686 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F ------------------------------------------------------------------------------ United Atom Topological Model (UA0 parameters set). Nord Group Hybr Charge Alpha Radius Bonded to 1 NH2 * 0.00 1.00 2.030 C3 [s] 3 CH * 0.00 1.00 2.125 N1 [s] C5 [s] C8 [s] 5 CH2 * 0.00 1.00 2.325 C3 [s] S13 [s] 8 C * 0.00 1.00 1.925 C3 [s] O9 [d] O10 [s] 9 O * 0.00 1.00 1.750 C8 [d] 10 OH * 0.00 1.00 1.850 C8 [s] 13 SH * 0.00 1.00 2.217 C5 [s] ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UA0 (Simple United Atom Topological Model). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity : GePol (RMin=0.200 OFac=0.890). Default sphere list used, NSphG= 7. Tesserae with average area of 0.200 Ang**2. 1st derivatives : Analytical q*S(x)*q algorithm for C-PCM (CSMder). Cavity 1st derivative terms included. Solvent : Water, Eps = 78.390000 Eps(inf)= 1.776000 RSolv = 1.385000 Ang. ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 204 RedAO= T NBF= 204 NBsUse= 204 1.00D-06 NBFU= 204 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 255890222. Error on total polarization charges = 0.02467 SCF Done: E(RHF) = -719.519634393 A.U. after 14 cycles Convg = 0.5810D-08 -V/T = 2.0008 S**2 = 0.0000 -------------------------------------------------------------------- Variational C-PCM results ========================= (a.u.) = -719.479703 (a.u.) = -719.519634 Total free energy in solution: with all non electrostatic terms (a.u.) = -719.512078 -------------------------------------------------------------------- (Polarized solute)-Solvent (kcal/mol) = -25.06 -------------------------------------------------------------------- Cavitation energy (kcal/mol) = 17.90 Dispersion energy (kcal/mol) = -14.57 Repulsion energy (kcal/mol) = 1.41 Total non electrostatic (kcal/mol) = 4.74 -------------------------------------------------------------------- Partition over spheres: Sphere on Atom Surface Charge GEl GCav GDR 1 N1 22.22 -0.052 -4.33 3.27 -2.42 2 C3 6.38 -0.061 -0.45 1.03 -0.70 3 C5 20.50 -0.087 -0.88 2.94 -2.08 4 C8 2.38 -0.020 -0.22 0.54 -0.21 5 O9 19.62 0.267 -4.07 2.75 -1.97 6 O10 19.03 -0.143 -8.55 2.84 -2.16 7 S13 35.18 0.063 -4.64 4.53 -3.63 Added spheres: 24.58 0.009 -1.92 0.00 0.00 -------------------------------------------------------------------- After PCM corrections, the SCF energy is -719.519634393 a.u. -------------------------------------------------------------------- ExpMin= 4.05D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 12 204 NBasis= 204 NAE= 32 NBE= 32 NFC= 11 NFV= 0 NROrb= 193 NOA= 21 NOB= 21 NVA= 172 NVB= 172 **** Warning!!: The largest alpha MO coefficient is 0.44407852D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 12 to 32 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4728707823D-01 E2= -0.1493768485D+00 alpha-beta T2 = 0.2628386683D+00 E2= -0.8539170940D+00 beta-beta T2 = 0.4728707823D-01 E2= -0.1493768485D+00 ANorm= 0.1165080609D+01 E2 = -0.1152670791D+01 EUMP2 = -0.72067230518428D+03 DoAtom=TTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 250951777. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. 1 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 5.82D-16 Conv= 1.00D-12. Inverted reduced A of dimension 16 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. D1PCM: C-PCM CSMder 1st derivatives, ID1Alg=0 FixD1E=F DoIter=F I1PDM=2. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.007907938 -0.000624794 -0.008419149 2 1 -0.001412201 -0.001058927 -0.009281411 3 6 -0.009377162 -0.006601514 0.015978525 4 1 0.001161136 -0.001911323 0.001152484 5 6 -0.005098277 0.004714618 -0.003683738 6 1 -0.000262079 -0.000923363 0.000806429 7 1 -0.000958484 -0.000684771 -0.000280072 8 6 -0.011162529 -0.000832903 0.005646932 9 8 0.004955185 0.001906121 -0.013164316 10 8 0.000317725 0.000480344 0.003341964 11 1 0.002404149 0.005905638 0.001538677 12 1 0.007944557 0.003585605 0.004493799 13 16 0.002544034 -0.003263724 0.000435721 14 1 0.001036010 -0.000691006 0.001434156 ------------------------------------------------------------------- Cartesian Forces: Max 0.015978525 RMS 0.005370405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019235851 RMS 0.004325410 Search for a local minimum. Step number 6 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 Trust test= 6.02D-01 RLast= 8.31D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00264 0.00415 0.00639 0.01041 0.01528 Eigenvalues --- 0.02668 0.04490 0.04993 0.05531 0.05642 Eigenvalues --- 0.05835 0.06283 0.11191 0.13709 0.15557 Eigenvalues --- 0.15790 0.16029 0.16574 0.18387 0.19144 Eigenvalues --- 0.23274 0.23573 0.25389 0.27475 0.29019 Eigenvalues --- 0.29346 0.30625 0.34699 0.34824 0.34849 Eigenvalues --- 0.38862 0.44041 0.47687 0.49622 0.54853 Eigenvalues --- 0.864931000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.16963506D-03. Quartic linear search produced a step of -0.26211. Iteration 1 RMS(Cart)= 0.06952993 RMS(Int)= 0.00397732 Iteration 2 RMS(Cart)= 0.00307012 RMS(Int)= 0.00248917 Iteration 3 RMS(Cart)= 0.00000955 RMS(Int)= 0.00248916 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00248916 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91884 0.00803 -0.00196 0.01198 0.01002 1.92887 R2 2.70711 0.01924 -0.00269 0.03313 0.03044 2.73755 R3 1.91828 0.00826 -0.00161 0.01205 0.01045 1.92873 R4 2.07635 -0.00025 0.00175 -0.00214 -0.00038 2.07597 R5 2.88620 0.00303 0.00394 0.00540 0.00934 2.89554 R6 2.91461 -0.00824 -0.00258 -0.01498 -0.01756 2.89705 R7 2.06809 -0.00022 0.00020 -0.00070 -0.00050 2.06759 R8 2.06406 0.00074 0.00041 0.00106 0.00146 2.06552 R9 3.47141 -0.00510 -0.00106 -0.01290 -0.01396 3.45745 R10 2.31670 -0.01378 -0.00266 -0.00858 -0.01124 2.30547 R11 2.54271 -0.00743 -0.00699 -0.00433 -0.01131 2.53140 R12 1.89007 -0.00510 0.00039 -0.00770 -0.00730 1.88277 R13 2.56077 -0.00140 0.00300 -0.00736 -0.00436 2.55641 A1 1.87932 0.00514 0.04239 0.00756 0.05699 1.93631 A2 1.80132 0.00119 0.05160 -0.01330 0.05197 1.85329 A3 1.89679 0.00260 0.03813 -0.00019 0.04494 1.94173 A4 1.90601 0.00075 0.00512 -0.00205 0.00300 1.90901 A5 1.93910 -0.00046 -0.00372 0.00305 -0.00064 1.93845 A6 2.02856 -0.00132 -0.00167 -0.00707 -0.00878 2.01978 A7 1.89261 0.00014 -0.00005 0.00350 0.00347 1.89608 A8 1.85094 -0.00110 -0.00226 -0.00869 -0.01100 1.83994 A9 1.84049 0.00205 0.00260 0.01170 0.01434 1.85483 A10 1.90665 0.00097 -0.00205 0.00374 0.00171 1.90836 A11 1.90635 0.00134 0.00663 -0.00190 0.00470 1.91105 A12 1.93274 -0.00415 -0.00636 -0.00439 -0.01073 1.92201 A13 1.91755 -0.00106 -0.00391 -0.00110 -0.00503 1.91252 A14 1.89991 0.00164 0.00224 0.00353 0.00582 1.90573 A15 1.90063 0.00125 0.00340 0.00011 0.00349 1.90412 A16 2.15714 0.00202 0.00076 0.00346 0.00433 2.16147 A17 1.94711 0.00085 -0.00311 0.00994 0.00693 1.95404 A18 2.17296 -0.00236 0.00391 -0.01116 -0.00716 2.16581 A19 1.91716 -0.00599 -0.00208 -0.02163 -0.02370 1.89345 A20 1.68148 -0.00275 -0.00574 0.00263 -0.00311 1.67837 D1 -3.11927 0.00160 0.09204 -0.06068 0.02770 -3.09157 D2 -1.03243 0.00197 0.09292 -0.05576 0.03353 -0.99890 D3 1.07180 0.00337 0.09222 -0.04289 0.04568 1.11748 D4 1.22390 -0.00350 -0.04611 -0.04887 -0.09135 1.13255 D5 -2.97244 -0.00313 -0.04524 -0.04396 -0.08552 -3.05796 D6 -0.86821 -0.00173 -0.04593 -0.03108 -0.07338 -0.94159 D7 0.91597 -0.00020 -0.02922 0.12407 0.09484 1.01082 D8 3.01378 -0.00009 -0.03125 0.12383 0.09260 3.10638 D9 -1.17636 -0.00027 -0.02686 0.12004 0.09322 -1.08314 D10 3.01079 0.00053 -0.02522 0.12563 0.10038 3.11117 D11 -1.17458 0.00064 -0.02724 0.12540 0.09814 -1.07645 D12 0.91846 0.00047 -0.02285 0.12161 0.09876 1.01721 D13 -1.29602 0.00032 -0.02657 0.12288 0.09629 -1.19972 D14 0.80179 0.00043 -0.02860 0.12265 0.09405 0.89584 D15 2.89483 0.00026 -0.02420 0.11886 0.09467 2.98950 D16 2.38959 -0.00213 -0.01325 0.01725 0.00397 2.39356 D17 -0.86469 0.00247 0.01562 0.03758 0.05333 -0.81136 D18 0.26801 -0.00141 -0.01705 0.03097 0.01378 0.28180 D19 -2.98627 0.00318 0.01182 0.05130 0.06314 -2.92313 D20 -1.73732 -0.00200 -0.01715 0.02561 0.00840 -1.72893 D21 1.29158 0.00259 0.01172 0.04595 0.05775 1.34933 D22 3.01985 0.00051 -0.01274 0.05837 0.04563 3.06548 D23 0.92348 0.00082 -0.00776 0.05421 0.04644 0.96993 D24 -1.16688 0.00041 -0.00638 0.05339 0.04702 -1.11986 D25 -2.94257 -0.00486 0.00422 -0.12240 -0.11795 -3.06052 D26 0.08511 0.00013 0.03339 -0.10071 -0.06756 0.01755 Item Value Threshold Converged? Maximum Force 0.019236 0.000450 NO RMS Force 0.004325 0.000300 NO Maximum Displacement 0.247596 0.001800 NO RMS Displacement 0.069345 0.001200 NO Predicted change in Energy=-2.393018D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.485094 0.583176 -0.849826 2 1 0 1.455851 0.022687 -1.702381 3 6 0 0.473197 0.147847 0.090994 4 1 0 0.493314 0.799295 0.975322 5 6 0 -0.924351 0.213386 -0.533798 6 1 0 -0.948212 -0.407701 -1.434230 7 1 0 -1.662405 -0.153669 0.184014 8 6 0 0.635932 -1.277685 0.631020 9 8 0 0.475186 -1.583480 1.801084 10 8 0 0.897981 -2.156391 -0.345518 11 1 0 0.918300 -3.070859 0.049429 12 1 0 2.423042 0.466498 -0.464673 13 16 0 -1.332833 1.939379 -0.982734 14 1 0 -2.517504 1.659479 -1.572877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.020711 0.000000 3 C 1.448651 2.048771 0.000000 4 H 2.088421 2.949523 1.098555 0.000000 5 C 2.458057 2.658442 1.532254 2.151860 0.000000 6 H 2.691532 2.456961 2.157625 3.056268 1.094119 7 H 3.393894 3.648712 2.158787 2.486248 1.093026 8 C 2.525229 2.794278 1.533053 2.110149 2.452463 9 O 3.569543 3.976900 2.433496 2.521869 3.261764 10 O 2.846797 2.626913 2.383379 3.262583 2.995361 11 H 3.805507 3.595527 3.249602 4.001996 3.810745 12 H 1.020638 1.632283 2.052364 2.430677 3.357661 13 S 3.130123 3.459532 2.761200 2.910084 1.829605 14 H 4.207377 4.299233 3.741362 4.037110 2.389353 6 7 8 9 10 6 H 0.000000 7 H 1.786985 0.000000 8 C 2.744384 2.597225 0.000000 9 O 3.725020 3.037855 1.220000 0.000000 10 O 2.766160 3.293459 1.339559 2.261611 0.000000 11 H 3.574566 3.897197 1.906161 2.340287 0.996317 12 H 3.615193 4.182855 2.726991 3.623563 3.036372 13 S 2.420861 2.418837 4.102407 4.840363 4.707219 14 H 2.599064 2.665590 4.840274 5.554871 5.266195 11 12 13 14 11 H 0.000000 12 H 3.878329 0.000000 13 S 5.588868 4.067477 0.000000 14 H 6.067349 5.201953 1.352796 0.000000 Stoichiometry C3H7NO2S Framework group C1[X(C3H7NO2S)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.020988 1.660878 -0.405891 2 1 0 -0.089421 2.001145 0.550080 3 6 0 -0.196026 0.230223 -0.474583 4 1 0 -0.020976 -0.116076 -1.502327 5 6 0 0.757860 -0.517162 0.463136 6 1 0 0.614769 -0.158334 1.486789 7 1 0 0.548340 -1.588971 0.418060 8 6 0 -1.609074 -0.246305 -0.118958 9 8 0 -2.215532 -1.100485 -0.744247 10 8 0 -2.064539 0.329131 1.001687 11 1 0 -2.949148 -0.071030 1.225264 12 1 0 -0.664079 2.166441 -0.968733 13 16 0 2.492510 -0.224639 -0.039731 14 1 0 3.057440 -0.894804 0.990701 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2437628 1.1380861 1.0499680 Standard basis: 6-311+G(d,p) (5D, 7F) There are 204 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 204 basis functions, 322 primitive gaussians, 211 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 373.6843184015 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F ------------------------------------------------------------------------------ United Atom Topological Model (UA0 parameters set). Nord Group Hybr Charge Alpha Radius Bonded to 1 NH2 * 0.00 1.00 2.030 C3 [s] 3 CH * 0.00 1.00 2.125 N1 [s] C5 [s] C8 [s] 5 CH2 * 0.00 1.00 2.325 C3 [s] S13 [s] 8 C * 0.00 1.00 1.925 C3 [s] O9 [d] O10 [s] 9 O * 0.00 1.00 1.750 C8 [d] 10 OH * 0.00 1.00 1.850 C8 [s] 13 SH * 0.00 1.00 2.217 C5 [s] ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UA0 (Simple United Atom Topological Model). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity : GePol (RMin=0.200 OFac=0.890). Default sphere list used, NSphG= 7. Tesserae with average area of 0.200 Ang**2. 1st derivatives : Analytical q*S(x)*q algorithm for C-PCM (CSMder). Cavity 1st derivative terms included. Solvent : Water, Eps = 78.390000 Eps(inf)= 1.776000 RSolv = 1.385000 Ang. ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 204 RedAO= T NBF= 204 NBsUse= 204 1.00D-06 NBFU= 204 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 255890222. Error on total polarization charges = 0.02478 SCF Done: E(RHF) = -719.522992974 A.U. after 13 cycles Convg = 0.9814D-08 -V/T = 2.0008 S**2 = 0.0000 -------------------------------------------------------------------- Variational C-PCM results ========================= (a.u.) = -719.484281 (a.u.) = -719.522993 Total free energy in solution: with all non electrostatic terms (a.u.) = -719.515521 -------------------------------------------------------------------- (Polarized solute)-Solvent (kcal/mol) = -24.29 -------------------------------------------------------------------- Cavitation energy (kcal/mol) = 17.87 Dispersion energy (kcal/mol) = -14.60 Repulsion energy (kcal/mol) = 1.42 Total non electrostatic (kcal/mol) = 4.69 -------------------------------------------------------------------- Partition over spheres: Sphere on Atom Surface Charge GEl GCav GDR 1 N1 21.84 -0.071 -4.27 3.24 -2.42 2 C3 6.45 -0.061 -0.47 1.04 -0.72 3 C5 21.12 -0.089 -0.85 3.00 -2.13 4 C8 2.26 -0.019 -0.19 0.53 -0.19 5 O9 19.59 0.265 -4.02 2.74 -1.97 6 O10 19.10 -0.137 -8.16 2.85 -2.16 7 S13 34.74 0.065 -4.53 4.48 -3.59 Added spheres: 24.55 0.022 -1.79 0.00 0.00 -------------------------------------------------------------------- After PCM corrections, the SCF energy is -719.522992974 a.u. -------------------------------------------------------------------- ExpMin= 4.05D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 12 204 NBasis= 204 NAE= 32 NBE= 32 NFC= 11 NFV= 0 NROrb= 193 NOA= 21 NOB= 21 NVA= 172 NVB= 172 **** Warning!!: The largest alpha MO coefficient is 0.55328832D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 12 to 32 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4720932240D-01 E2= -0.1492564318D+00 alpha-beta T2 = 0.2623527650D+00 E2= -0.8532466338D+00 beta-beta T2 = 0.4720932240D-01 E2= -0.1492564318D+00 ANorm= 0.1164805310D+01 E2 = -0.1151759497D+01 EUMP2 = -0.72067475247145D+03 DoAtom=TTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 250951777. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. 1 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 3.86D-16 Conv= 1.00D-12. Inverted reduced A of dimension 16 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. D1PCM: C-PCM CSMder 1st derivatives, ID1Alg=0 FixD1E=F DoIter=F I1PDM=2. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.002513624 0.002726988 -0.003315616 2 1 -0.001826981 -0.001023034 -0.000493167 3 6 -0.002053811 -0.004457372 0.004755264 4 1 0.001342469 -0.000003586 -0.000636631 5 6 -0.001082446 0.003047088 -0.002717647 6 1 0.000092413 -0.000531569 0.000228264 7 1 0.000346989 -0.000810696 0.000210808 8 6 -0.004699351 0.001360947 0.000241456 9 8 0.001886848 0.000671192 -0.002722420 10 8 0.001196517 -0.001759528 0.000574408 11 1 0.000412204 0.002647382 0.000120088 12 1 0.000203924 -0.000137471 0.002647802 13 16 0.001810230 -0.001066346 -0.000201737 14 1 -0.000142628 -0.000663995 0.001309127 ------------------------------------------------------------------- Cartesian Forces: Max 0.004755264 RMS 0.001942370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003476822 RMS 0.001233424 Search for a local minimum. Step number 7 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 Trust test= 1.02D+00 RLast= 3.93D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00247 0.00412 0.00604 0.01040 0.01468 Eigenvalues --- 0.03231 0.04426 0.05037 0.05395 0.05563 Eigenvalues --- 0.05841 0.06262 0.11126 0.13654 0.15150 Eigenvalues --- 0.16008 0.16603 0.17436 0.18383 0.19092 Eigenvalues --- 0.22683 0.23536 0.25409 0.27181 0.28956 Eigenvalues --- 0.29421 0.30068 0.34676 0.34824 0.34848 Eigenvalues --- 0.38805 0.43710 0.47688 0.48428 0.54390 Eigenvalues --- 0.839911000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.04809554D-03. Quartic linear search produced a step of 0.20300. Iteration 1 RMS(Cart)= 0.05766873 RMS(Int)= 0.00523254 Iteration 2 RMS(Cart)= 0.00512793 RMS(Int)= 0.00019955 Iteration 3 RMS(Cart)= 0.00004735 RMS(Int)= 0.00019787 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019787 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92887 0.00103 0.00203 0.00285 0.00489 1.93375 R2 2.73755 0.00185 0.00618 0.00513 0.01131 2.74886 R3 1.92873 0.00120 0.00212 0.00315 0.00527 1.93400 R4 2.07597 -0.00049 -0.00008 -0.00186 -0.00194 2.07403 R5 2.89554 -0.00045 0.00190 -0.00308 -0.00119 2.89435 R6 2.89705 -0.00348 -0.00356 -0.01019 -0.01375 2.88330 R7 2.06759 0.00011 -0.00010 0.00037 0.00027 2.06785 R8 2.06552 0.00018 0.00030 0.00040 0.00070 2.06622 R9 3.45745 -0.00228 -0.00283 -0.00866 -0.01149 3.44596 R10 2.30547 -0.00303 -0.00228 -0.00147 -0.00376 2.30171 R11 2.53140 -0.00077 -0.00230 0.00169 -0.00060 2.53080 R12 1.88277 -0.00238 -0.00148 -0.00481 -0.00630 1.87647 R13 2.55641 -0.00030 -0.00088 -0.00220 -0.00308 2.55333 A1 1.93631 -0.00213 0.01157 -0.01924 -0.00818 1.92813 A2 1.85329 0.00239 0.01055 0.00444 0.01398 1.86727 A3 1.94173 -0.00301 0.00912 -0.02553 -0.01692 1.92481 A4 1.90901 -0.00040 0.00061 -0.01094 -0.01036 1.89865 A5 1.93845 -0.00019 -0.00013 -0.00105 -0.00115 1.93731 A6 2.01978 -0.00048 -0.00178 -0.00509 -0.00690 2.01288 A7 1.89608 0.00038 0.00070 0.00610 0.00678 1.90286 A8 1.83994 0.00000 -0.00223 0.00255 0.00018 1.84012 A9 1.85483 0.00078 0.00291 0.00974 0.01264 1.86747 A10 1.90836 0.00069 0.00035 0.00562 0.00597 1.91433 A11 1.91105 -0.00093 0.00095 -0.01415 -0.01320 1.89785 A12 1.92201 -0.00124 -0.00218 -0.00282 -0.00502 1.91699 A13 1.91252 -0.00019 -0.00102 -0.00156 -0.00260 1.90992 A14 1.90573 0.00064 0.00118 0.00793 0.00910 1.91484 A15 1.90412 0.00103 0.00071 0.00503 0.00567 1.90979 A16 2.16147 0.00004 0.00088 -0.00123 -0.00065 2.16082 A17 1.95404 0.00086 0.00141 0.00607 0.00717 1.96122 A18 2.16581 -0.00077 -0.00145 -0.00319 -0.00495 2.16085 A19 1.89345 -0.00196 -0.00481 -0.00986 -0.01468 1.87878 A20 1.67837 -0.00229 -0.00063 -0.01127 -0.01190 1.66647 D1 -3.09157 -0.00043 0.00562 -0.02950 -0.02359 -3.11517 D2 -0.99890 -0.00034 0.00681 -0.02966 -0.02257 -1.02147 D3 1.11748 0.00018 0.00927 -0.02127 -0.01175 1.10573 D4 1.13255 -0.00012 -0.01855 -0.00632 -0.02513 1.10742 D5 -3.05796 -0.00003 -0.01736 -0.00648 -0.02411 -3.08207 D6 -0.94159 0.00049 -0.01490 0.00191 -0.01328 -0.95487 D7 1.01082 0.00035 0.01925 0.04950 0.06877 1.07959 D8 3.10638 -0.00003 0.01880 0.04239 0.06118 -3.11562 D9 -1.08314 -0.00010 0.01892 0.03796 0.05692 -1.02622 D10 3.11117 -0.00001 0.02038 0.03925 0.05960 -3.11241 D11 -1.07645 -0.00039 0.01992 0.03214 0.05202 -1.02443 D12 1.01721 -0.00047 0.02005 0.02772 0.04775 1.06497 D13 -1.19972 0.00054 0.01955 0.04977 0.06933 -1.13039 D14 0.89584 0.00016 0.01909 0.04266 0.06175 0.95759 D15 2.98950 0.00009 0.01922 0.03823 0.05749 3.04699 D16 2.39356 -0.00108 0.00081 0.01294 0.01374 2.40730 D17 -0.81136 0.00094 0.01083 0.04083 0.05170 -0.75966 D18 0.28180 -0.00029 0.00280 0.02806 0.03082 0.31262 D19 -2.92313 0.00174 0.01282 0.05595 0.06879 -2.85434 D20 -1.72893 -0.00106 0.00170 0.01569 0.01736 -1.71157 D21 1.34933 0.00097 0.01172 0.04359 0.05532 1.40466 D22 3.06548 0.00155 0.00926 0.15891 0.16819 -3.04952 D23 0.96993 0.00107 0.00943 0.14878 0.15823 1.12816 D24 -1.11986 0.00029 0.00955 0.14293 0.15244 -0.96742 D25 -3.06052 -0.00165 -0.02394 -0.03378 -0.05766 -3.11818 D26 0.01755 0.00042 -0.01371 -0.00572 -0.01951 -0.00195 Item Value Threshold Converged? Maximum Force 0.003477 0.000450 NO RMS Force 0.001233 0.000300 NO Maximum Displacement 0.215278 0.001800 NO RMS Displacement 0.058423 0.001200 NO Predicted change in Energy=-6.036418D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.482154 0.571723 -0.849825 2 1 0 1.463147 -0.000973 -1.697644 3 6 0 0.453439 0.135919 0.081726 4 1 0 0.480576 0.784257 0.966875 5 6 0 -0.936325 0.220187 -0.556498 6 1 0 -0.984677 -0.445554 -1.423595 7 1 0 -1.681197 -0.089294 0.181675 8 6 0 0.614390 -1.284883 0.614083 9 8 0 0.429555 -1.598002 1.776557 10 8 0 0.951502 -2.154232 -0.347246 11 1 0 1.015743 -3.053424 0.069103 12 1 0 2.409779 0.457770 -0.432770 13 16 0 -1.274960 1.934525 -1.077660 14 1 0 -2.550534 1.703944 -1.458957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.023298 0.000000 3 C 1.454636 2.050465 0.000000 4 H 2.085360 2.946471 1.097528 0.000000 5 C 2.461434 2.666194 1.531625 2.155562 0.000000 6 H 2.729345 2.502918 2.161546 3.061657 1.094260 7 H 3.392305 3.664225 2.148810 2.460263 1.093396 8 C 2.518537 2.777210 1.525775 2.103261 2.457684 9 O 3.565608 3.960921 2.424770 2.516614 3.258004 10 O 2.822235 2.592659 2.382619 3.253214 3.040649 11 H 3.768775 3.555141 3.238558 3.977461 3.862445 12 H 1.023429 1.645133 2.048306 2.405706 3.356809 13 S 3.083961 3.409951 2.750731 2.930042 1.823523 14 H 4.232675 4.367304 3.722399 3.989751 2.370999 6 7 8 9 10 6 H 0.000000 7 H 1.785764 0.000000 8 C 2.722796 2.624144 0.000000 9 O 3.683634 3.045509 1.218012 0.000000 10 O 2.797659 3.387452 1.339240 2.256626 0.000000 11 H 3.609822 4.009019 1.893628 2.318895 0.992985 12 H 3.649665 4.172878 2.712225 3.609517 2.992731 13 S 2.422543 2.418015 4.098320 4.850843 4.712597 14 H 2.659605 2.581302 4.821548 5.500212 5.327821 11 12 13 14 11 H 0.000000 12 H 3.810997 0.000000 13 S 5.607319 4.021690 0.000000 14 H 6.138880 5.216389 1.351164 0.000000 Stoichiometry C3H7NO2S Framework group C1[X(C3H7NO2S)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.035175 1.631562 -0.421674 2 1 0 -0.080688 1.978559 0.533997 3 6 0 -0.194528 0.196099 -0.473118 4 1 0 -0.036901 -0.150373 -1.502525 5 6 0 0.768642 -0.547565 0.457013 6 1 0 0.600043 -0.231706 1.491041 7 1 0 0.582350 -1.621433 0.369748 8 6 0 -1.605626 -0.252764 -0.105267 9 8 0 -2.221057 -1.114637 -0.706909 10 8 0 -2.078895 0.385856 0.972575 11 1 0 -2.985355 0.027003 1.161186 12 1 0 -0.650073 2.121573 -1.002821 13 16 0 2.491372 -0.190064 -0.022185 14 1 0 3.051125 -1.047905 0.858967 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3309003 1.1398175 1.0474717 Standard basis: 6-311+G(d,p) (5D, 7F) There are 204 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 204 basis functions, 322 primitive gaussians, 211 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.2730947994 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F ------------------------------------------------------------------------------ United Atom Topological Model (UA0 parameters set). Nord Group Hybr Charge Alpha Radius Bonded to 1 NH2 * 0.00 1.00 2.030 C3 [s] 3 CH * 0.00 1.00 2.125 N1 [s] C5 [s] C8 [s] 5 CH2 * 0.00 1.00 2.325 C3 [s] S13 [s] 8 C * 0.00 1.00 1.925 C3 [s] O9 [d] O10 [s] 9 O * 0.00 1.00 1.750 C8 [d] 10 OH * 0.00 1.00 1.850 C8 [s] 13 SH * 0.00 1.00 2.217 C5 [s] ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UA0 (Simple United Atom Topological Model). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity : GePol (RMin=0.200 OFac=0.890). Default sphere list used, NSphG= 7. Tesserae with average area of 0.200 Ang**2. 1st derivatives : Analytical q*S(x)*q algorithm for C-PCM (CSMder). Cavity 1st derivative terms included. Solvent : Water, Eps = 78.390000 Eps(inf)= 1.776000 RSolv = 1.385000 Ang. ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 204 RedAO= T NBF= 204 NBsUse= 204 1.00D-06 NBFU= 204 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 255890222. Error on total polarization charges = 0.02477 SCF Done: E(RHF) = -719.523753358 A.U. after 14 cycles Convg = 0.3141D-08 -V/T = 2.0008 S**2 = 0.0000 -------------------------------------------------------------------- Variational C-PCM results ========================= (a.u.) = -719.485756 (a.u.) = -719.523753 Total free energy in solution: with all non electrostatic terms (a.u.) = -719.516324 -------------------------------------------------------------------- (Polarized solute)-Solvent (kcal/mol) = -23.84 -------------------------------------------------------------------- Cavitation energy (kcal/mol) = 17.84 Dispersion energy (kcal/mol) = -14.59 Repulsion energy (kcal/mol) = 1.41 Total non electrostatic (kcal/mol) = 4.66 -------------------------------------------------------------------- Partition over spheres: Sphere on Atom Surface Charge GEl GCav GDR 1 N1 21.80 -0.077 -4.29 3.20 -2.39 2 C3 6.47 -0.062 -0.49 1.03 -0.73 3 C5 21.51 -0.089 -0.85 3.04 -2.17 4 C8 2.20 -0.018 -0.19 0.52 -0.18 5 O9 19.55 0.263 -3.91 2.73 -1.97 6 O10 19.22 -0.134 -7.96 2.86 -2.17 7 S13 34.81 0.070 -4.52 4.45 -3.57 Added spheres: 23.92 0.022 -1.63 0.00 0.00 -------------------------------------------------------------------- After PCM corrections, the SCF energy is -719.523753358 a.u. -------------------------------------------------------------------- ExpMin= 4.05D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 12 204 NBasis= 204 NAE= 32 NBE= 32 NFC= 11 NFV= 0 NROrb= 193 NOA= 21 NOB= 21 NVA= 172 NVB= 172 **** Warning!!: The largest alpha MO coefficient is 0.63623163D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 12 to 32 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4719686270D-01 E2= -0.1492912272D+00 alpha-beta T2 = 0.2621850299D+00 E2= -0.8532336482D+00 beta-beta T2 = 0.4719686270D-01 E2= -0.1492912272D+00 ANorm= 0.1164722609D+01 E2 = -0.1151816103D+01 EUMP2 = -0.72067556946026D+03 DoAtom=TTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 250951777. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. 1 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 4.46D-16 Conv= 1.00D-12. Inverted reduced A of dimension 16 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. D1PCM: C-PCM CSMder 1st derivatives, ID1Alg=0 FixD1E=F DoIter=F I1PDM=2. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000726621 0.000906645 -0.001237449 2 1 -0.000154177 0.000196030 0.001281140 3 6 -0.000355767 -0.001205686 0.000586550 4 1 -0.000006330 0.000372388 -0.000370912 5 6 0.000313244 0.000637111 0.000081150 6 1 0.000425892 -0.000260856 -0.000021655 7 1 -0.000398440 -0.000244543 -0.000358549 8 6 0.000011136 0.000654894 -0.000561339 9 8 -0.000157991 -0.000127964 0.000704343 10 8 0.000371516 -0.000430240 0.000098019 11 1 -0.000116867 -0.000225448 -0.000234900 12 1 -0.001160765 -0.000244870 -0.000169932 13 16 0.001349930 -0.000036483 -0.000691259 14 1 -0.000848002 0.000009022 0.000894793 ------------------------------------------------------------------- Cartesian Forces: Max 0.001349930 RMS 0.000595309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001180328 RMS 0.000448918 Search for a local minimum. Step number 8 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 Trust test= 1.35D+00 RLast= 3.59D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00190 0.00347 0.00437 0.01041 0.01509 Eigenvalues --- 0.03328 0.04367 0.05076 0.05443 0.05731 Eigenvalues --- 0.05888 0.06471 0.11095 0.13797 0.15616 Eigenvalues --- 0.16010 0.16814 0.17050 0.18507 0.19501 Eigenvalues --- 0.22628 0.23530 0.25428 0.27394 0.29105 Eigenvalues --- 0.29318 0.30598 0.34678 0.34824 0.34843 Eigenvalues --- 0.38844 0.43743 0.47687 0.50101 0.54768 Eigenvalues --- 0.858781000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.52929073D-04. Quartic linear search produced a step of 0.66788. Iteration 1 RMS(Cart)= 0.06270107 RMS(Int)= 0.02003411 Iteration 2 RMS(Cart)= 0.02429602 RMS(Int)= 0.00109384 Iteration 3 RMS(Cart)= 0.00103127 RMS(Int)= 0.00006343 Iteration 4 RMS(Cart)= 0.00000117 RMS(Int)= 0.00006342 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006342 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93375 -0.00118 0.00326 -0.00211 0.00116 1.93491 R2 2.74886 -0.00008 0.00755 0.00487 0.01242 2.76129 R3 1.93400 -0.00110 0.00352 -0.00189 0.00163 1.93563 R4 2.07403 -0.00008 -0.00130 -0.00007 -0.00136 2.07266 R5 2.89435 -0.00071 -0.00079 -0.00264 -0.00343 2.89092 R6 2.88330 0.00013 -0.00919 0.00088 -0.00831 2.87499 R7 2.06785 0.00016 0.00018 0.00056 0.00074 2.06859 R8 2.06622 0.00010 0.00047 0.00055 0.00101 2.06723 R9 3.44596 -0.00019 -0.00768 -0.00063 -0.00831 3.43765 R10 2.30171 0.00072 -0.00251 0.00067 -0.00184 2.29987 R11 2.53080 0.00061 -0.00040 0.00086 0.00045 2.53125 R12 1.87647 0.00009 -0.00421 0.00054 -0.00367 1.87280 R13 2.55333 0.00055 -0.00206 0.00275 0.00069 2.55402 A1 1.92813 -0.00077 -0.00546 -0.00291 -0.00844 1.91969 A2 1.86727 0.00033 0.00934 -0.00452 0.00466 1.87193 A3 1.92481 -0.00068 -0.01130 -0.00233 -0.01370 1.91112 A4 1.89865 -0.00005 -0.00692 -0.00212 -0.00908 1.88957 A5 1.93731 -0.00061 -0.00077 -0.00518 -0.00597 1.93134 A6 2.01288 0.00034 -0.00461 0.00575 0.00114 2.01402 A7 1.90286 -0.00008 0.00453 -0.00622 -0.00179 1.90107 A8 1.84012 0.00002 0.00012 0.00311 0.00315 1.84327 A9 1.86747 0.00040 0.00844 0.00444 0.01287 1.88034 A10 1.91433 0.00013 0.00399 -0.00018 0.00384 1.91816 A11 1.89785 0.00028 -0.00882 0.00500 -0.00383 1.89402 A12 1.91699 -0.00094 -0.00335 -0.00733 -0.01070 1.90629 A13 1.90992 -0.00019 -0.00173 -0.00106 -0.00282 1.90711 A14 1.91484 0.00047 0.00608 0.00344 0.00952 1.92436 A15 1.90979 0.00025 0.00379 0.00015 0.00384 1.91363 A16 2.16082 -0.00022 -0.00044 -0.00048 -0.00113 2.15969 A17 1.96122 0.00031 0.00479 0.00088 0.00545 1.96667 A18 2.16085 -0.00009 -0.00331 -0.00050 -0.00403 2.15682 A19 1.87878 0.00054 -0.00980 0.00490 -0.00490 1.87388 A20 1.66647 -0.00038 -0.00795 -0.00203 -0.00998 1.65650 D1 -3.11517 -0.00004 -0.01576 -0.00640 -0.02212 -3.13729 D2 -1.02147 -0.00054 -0.01508 -0.01861 -0.03362 -1.05509 D3 1.10573 -0.00024 -0.00784 -0.01252 -0.02035 1.08538 D4 1.10742 0.00045 -0.01678 0.00242 -0.01441 1.09301 D5 -3.08207 -0.00005 -0.01610 -0.00979 -0.02591 -3.10797 D6 -0.95487 0.00025 -0.00887 -0.00370 -0.01263 -0.96750 D7 1.07959 0.00029 0.04593 0.01724 0.06317 1.14275 D8 -3.11562 0.00031 0.04086 0.01886 0.05970 -3.05593 D9 -1.02622 0.00022 0.03802 0.01772 0.05576 -0.97046 D10 -3.11241 -0.00019 0.03981 0.00743 0.04723 -3.06518 D11 -1.02443 -0.00017 0.03474 0.00906 0.04376 -0.98067 D12 1.06497 -0.00026 0.03189 0.00791 0.03982 1.10479 D13 -1.13039 -0.00001 0.04631 0.01031 0.05663 -1.07376 D14 0.95759 0.00001 0.04124 0.01193 0.05316 1.01075 D15 3.04699 -0.00008 0.03839 0.01078 0.04922 3.09621 D16 2.40730 0.00021 0.00917 0.02063 0.02978 2.43708 D17 -0.75966 0.00019 0.03453 0.01653 0.05107 -0.70859 D18 0.31262 0.00006 0.02059 0.01769 0.03828 0.35090 D19 -2.85434 0.00004 0.04594 0.01359 0.05957 -2.79477 D20 -1.71157 -0.00004 0.01159 0.02128 0.03285 -1.67872 D21 1.40466 -0.00006 0.03695 0.01718 0.05414 1.45880 D22 -3.04952 0.00092 0.11233 0.17055 0.28288 -2.76664 D23 1.12816 0.00105 0.10568 0.17322 0.27894 1.40710 D24 -0.96742 0.00084 0.10181 0.17231 0.27407 -0.69334 D25 -3.11818 0.00017 -0.03851 0.01606 -0.02240 -3.14058 D26 -0.00195 0.00016 -0.01303 0.01197 -0.00110 -0.00306 Item Value Threshold Converged? Maximum Force 0.001180 0.000450 NO RMS Force 0.000449 0.000300 NO Maximum Displacement 0.421580 0.001800 NO RMS Displacement 0.082507 0.001200 NO Predicted change in Energy=-5.099791D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.475573 0.566263 -0.858707 2 1 0 1.484329 -0.028201 -1.692332 3 6 0 0.430765 0.121596 0.060958 4 1 0 0.443486 0.778507 0.939190 5 6 0 -0.944839 0.207374 -0.602876 6 1 0 -1.001448 -0.500627 -1.435819 7 1 0 -1.705833 -0.047992 0.140335 8 6 0 0.596446 -1.290170 0.603228 9 8 0 0.364927 -1.602876 1.756399 10 8 0 1.020545 -2.154674 -0.327890 11 1 0 1.099765 -3.041935 0.106462 12 1 0 2.390603 0.471370 -0.408270 13 16 0 -1.217406 1.904307 -1.198987 14 1 0 -2.564321 1.799020 -1.235866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.023911 0.000000 3 C 1.461211 2.050966 0.000000 4 H 2.083912 2.942625 1.096806 0.000000 5 C 2.460212 2.672689 1.529811 2.152117 0.000000 6 H 2.758069 2.543241 2.163039 3.060178 1.094652 7 H 3.390684 3.679156 2.144787 2.437384 1.093932 8 C 2.521203 2.765953 1.521378 2.101355 2.464323 9 O 3.574560 3.953025 2.419227 2.518925 3.249411 10 O 2.809326 2.568790 2.383369 3.246850 3.085064 11 H 3.753915 3.530742 3.233816 3.964835 3.904047 12 H 1.024294 1.649157 2.045356 2.387729 3.351527 13 S 3.026266 3.358177 2.735322 2.932199 1.819126 14 H 4.240599 4.465274 3.669611 3.849574 2.357273 6 7 8 9 10 6 H 0.000000 7 H 1.784739 0.000000 8 C 2.708203 2.656645 0.000000 9 O 3.643102 3.052437 1.217041 0.000000 10 O 2.837576 3.477136 1.339480 2.253570 0.000000 11 H 3.640327 4.103196 1.889123 2.309366 0.991045 12 H 3.675139 4.165512 2.710194 3.618239 2.963043 13 S 2.426197 2.417398 4.091787 4.851640 4.716202 14 H 2.787638 2.458127 4.787046 5.395094 5.413629 11 12 13 14 11 H 0.000000 12 H 3.778164 0.000000 13 S 5.615941 3.961852 0.000000 14 H 6.217895 5.196041 1.351527 0.000000 Stoichiometry C3H7NO2S Framework group C1[X(C3H7NO2S)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.063995 1.602436 -0.443487 2 1 0 -0.068949 1.965213 0.504729 3 6 0 -0.190402 0.163752 -0.468128 4 1 0 -0.036061 -0.195113 -1.493008 5 6 0 0.773718 -0.570850 0.465227 6 1 0 0.580315 -0.281918 1.503195 7 1 0 0.612591 -1.647127 0.354083 8 6 0 -1.604917 -0.255160 -0.096306 9 8 0 -2.219649 -1.138669 -0.664378 10 8 0 -2.100128 0.450852 0.928643 11 1 0 -3.016131 0.115470 1.103650 12 1 0 -0.610895 2.079389 -1.048647 13 16 0 2.484464 -0.157869 0.004775 14 1 0 3.027558 -1.250972 0.585120 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4012576 1.1452193 1.0455094 Standard basis: 6-311+G(d,p) (5D, 7F) There are 204 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 204 basis functions, 322 primitive gaussians, 211 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.8275906277 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F ------------------------------------------------------------------------------ United Atom Topological Model (UA0 parameters set). Nord Group Hybr Charge Alpha Radius Bonded to 1 NH2 * 0.00 1.00 2.030 C3 [s] 3 CH * 0.00 1.00 2.125 N1 [s] C5 [s] C8 [s] 5 CH2 * 0.00 1.00 2.325 C3 [s] S13 [s] 8 C * 0.00 1.00 1.925 C3 [s] O9 [d] O10 [s] 9 O * 0.00 1.00 1.750 C8 [d] 10 OH * 0.00 1.00 1.850 C8 [s] 13 SH * 0.00 1.00 2.217 C5 [s] ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UA0 (Simple United Atom Topological Model). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity : GePol (RMin=0.200 OFac=0.890). Default sphere list used, NSphG= 7. Tesserae with average area of 0.200 Ang**2. 1st derivatives : Analytical q*S(x)*q algorithm for C-PCM (CSMder). Cavity 1st derivative terms included. Solvent : Water, Eps = 78.390000 Eps(inf)= 1.776000 RSolv = 1.385000 Ang. ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 204 RedAO= T NBF= 204 NBsUse= 204 1.00D-06 NBFU= 204 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 255890222. Error on total polarization charges = 0.02473 SCF Done: E(RHF) = -719.523775747 A.U. after 15 cycles Convg = 0.6828D-08 -V/T = 2.0008 S**2 = 0.0000 -------------------------------------------------------------------- Variational C-PCM results ========================= (a.u.) = -719.486297 (a.u.) = -719.523776 Total free energy in solution: with all non electrostatic terms (a.u.) = -719.516393 -------------------------------------------------------------------- (Polarized solute)-Solvent (kcal/mol) = -23.52 -------------------------------------------------------------------- Cavitation energy (kcal/mol) = 17.81 Dispersion energy (kcal/mol) = -14.58 Repulsion energy (kcal/mol) = 1.41 Total non electrostatic (kcal/mol) = 4.63 -------------------------------------------------------------------- Partition over spheres: Sphere on Atom Surface Charge GEl GCav GDR 1 N1 21.47 -0.079 -4.19 3.17 -2.36 2 C3 6.48 -0.061 -0.50 1.03 -0.74 3 C5 21.92 -0.091 -0.87 3.08 -2.21 4 C8 2.18 -0.017 -0.18 0.52 -0.18 5 O9 19.49 0.261 -3.84 2.73 -1.96 6 O10 19.36 -0.131 -7.85 2.87 -2.18 7 S13 34.50 0.075 -4.46 4.42 -3.54 Added spheres: 23.86 0.018 -1.64 0.00 0.00 -------------------------------------------------------------------- After PCM corrections, the SCF energy is -719.523775747 a.u. -------------------------------------------------------------------- ExpMin= 4.05D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 12 204 NBasis= 204 NAE= 32 NBE= 32 NFC= 11 NFV= 0 NROrb= 193 NOA= 21 NOB= 21 NVA= 172 NVB= 172 **** Warning!!: The largest alpha MO coefficient is 0.63392486D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 12 to 32 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4724074538D-01 E2= -0.1493828804D+00 alpha-beta T2 = 0.2622673532D+00 E2= -0.8534588896D+00 beta-beta T2 = 0.4724074538D-01 E2= -0.1493828804D+00 ANorm= 0.1164795623D+01 E2 = -0.1152224650D+01 EUMP2 = -0.72067600039740D+03 DoAtom=TTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 250951777. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. 1 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 4.54D-16 Conv= 1.00D-12. Inverted reduced A of dimension 16 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. D1PCM: C-PCM CSMder 1st derivatives, ID1Alg=0 FixD1E=F DoIter=F I1PDM=2. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.002032806 -0.001368852 0.001196671 2 1 0.000857351 0.000447267 0.001473654 3 6 0.001846123 0.001557740 -0.001900202 4 1 -0.000552189 0.000332764 -0.000113100 5 6 0.001594350 -0.001513853 0.001549057 6 1 0.000367112 0.000050847 -0.000132813 7 1 -0.000544827 0.000412097 -0.000963264 8 6 0.003353816 -0.000279412 -0.000683182 9 8 -0.001725883 -0.000391109 0.002436683 10 8 -0.000415407 0.000791548 -0.000821177 11 1 -0.000183502 -0.001726397 -0.000042684 12 1 -0.001112209 -0.000069852 -0.001608187 13 16 -0.001002176 0.000930295 -0.000329650 14 1 -0.000449751 0.000826918 -0.000061806 ------------------------------------------------------------------- Cartesian Forces: Max 0.003353816 RMS 0.001207609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002732722 RMS 0.000921673 Search for a local minimum. Step number 9 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 Trust test= 8.45D-01 RLast= 5.25D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00257 0.00299 0.00441 0.01051 0.01498 Eigenvalues --- 0.03309 0.04404 0.05131 0.05487 0.05735 Eigenvalues --- 0.05915 0.06476 0.11079 0.13815 0.15589 Eigenvalues --- 0.16040 0.16945 0.17114 0.18655 0.19832 Eigenvalues --- 0.23273 0.23469 0.25524 0.27743 0.29071 Eigenvalues --- 0.29433 0.31028 0.34683 0.34828 0.34861 Eigenvalues --- 0.38899 0.44051 0.47691 0.49930 0.54949 Eigenvalues --- 0.865341000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.74335406D-04. Quartic linear search produced a step of -0.08276. Iteration 1 RMS(Cart)= 0.03835532 RMS(Int)= 0.00057205 Iteration 2 RMS(Cart)= 0.00100434 RMS(Int)= 0.00001149 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00001148 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93491 -0.00146 -0.00010 -0.00182 -0.00192 1.93299 R2 2.76129 -0.00261 -0.00103 -0.00184 -0.00286 2.75842 R3 1.93563 -0.00169 -0.00014 -0.00213 -0.00227 1.93337 R4 2.07266 0.00010 0.00011 -0.00011 0.00001 2.07267 R5 2.89092 0.00005 0.00028 -0.00022 0.00007 2.89099 R6 2.87499 0.00192 0.00069 0.00161 0.00230 2.87728 R7 2.06859 0.00005 -0.00006 0.00023 0.00017 2.06876 R8 2.06723 -0.00037 -0.00008 -0.00066 -0.00074 2.06649 R9 3.43765 0.00198 0.00069 0.00322 0.00391 3.44156 R10 2.29987 0.00273 0.00015 0.00170 0.00185 2.30172 R11 2.53125 0.00103 -0.00004 0.00176 0.00172 2.53297 R12 1.87280 0.00151 0.00030 0.00090 0.00120 1.87401 R13 2.55402 0.00039 -0.00006 0.00102 0.00096 2.55498 A1 1.91969 0.00021 0.00070 -0.00183 -0.00112 1.91856 A2 1.87193 -0.00095 -0.00039 -0.00272 -0.00310 1.86883 A3 1.91112 0.00110 0.00113 0.00130 0.00244 1.91356 A4 1.88957 0.00045 0.00075 0.00273 0.00347 1.89304 A5 1.93134 -0.00091 0.00049 -0.00661 -0.00611 1.92522 A6 2.01402 0.00034 -0.00009 0.00135 0.00125 2.01527 A7 1.90107 -0.00019 0.00015 -0.00249 -0.00234 1.89873 A8 1.84327 -0.00003 -0.00026 0.00274 0.00248 1.84574 A9 1.88034 0.00036 -0.00107 0.00245 0.00138 1.88172 A10 1.91816 -0.00060 -0.00032 -0.00150 -0.00182 1.91634 A11 1.89402 0.00101 0.00032 0.00643 0.00675 1.90077 A12 1.90629 0.00068 0.00089 -0.00074 0.00015 1.90643 A13 1.90711 -0.00008 0.00023 -0.00184 -0.00161 1.90550 A14 1.92436 0.00005 -0.00079 0.00321 0.00243 1.92678 A15 1.91363 -0.00104 -0.00032 -0.00553 -0.00584 1.90779 A16 2.15969 -0.00052 0.00009 -0.00160 -0.00155 2.15814 A17 1.96667 -0.00026 -0.00045 0.00027 -0.00023 1.96644 A18 2.15682 0.00077 0.00033 0.00126 0.00155 2.15837 A19 1.87388 0.00127 0.00041 0.00242 0.00282 1.87670 A20 1.65650 0.00210 0.00083 0.00661 0.00744 1.66393 D1 -3.13729 0.00002 0.00183 -0.00550 -0.00366 -3.14095 D2 -1.05509 -0.00047 0.00278 -0.01075 -0.00798 -1.06307 D3 1.08538 -0.00047 0.00168 -0.01178 -0.01010 1.07528 D4 1.09301 0.00040 0.00119 -0.00188 -0.00068 1.09234 D5 -3.10797 -0.00009 0.00214 -0.00714 -0.00500 -3.11297 D6 -0.96750 -0.00009 0.00105 -0.00817 -0.00712 -0.97462 D7 1.14275 -0.00013 -0.00523 -0.04867 -0.05390 1.08886 D8 -3.05593 0.00004 -0.00494 -0.04791 -0.05285 -3.10878 D9 -0.97046 -0.00024 -0.00461 -0.05123 -0.05584 -1.02631 D10 -3.06518 -0.00024 -0.00391 -0.05083 -0.05473 -3.11991 D11 -0.98067 -0.00008 -0.00362 -0.05007 -0.05369 -1.03436 D12 1.10479 -0.00035 -0.00330 -0.05339 -0.05668 1.04811 D13 -1.07376 -0.00019 -0.00469 -0.04761 -0.05230 -1.12606 D14 1.01075 -0.00003 -0.00440 -0.04685 -0.05125 0.95950 D15 3.09621 -0.00031 -0.00407 -0.05017 -0.05424 3.04196 D16 2.43708 0.00112 -0.00246 0.03208 0.02961 2.46669 D17 -0.70859 -0.00019 -0.00423 0.01540 0.01118 -0.69741 D18 0.35090 0.00038 -0.00317 0.02593 0.02275 0.37366 D19 -2.79477 -0.00093 -0.00493 0.00924 0.00432 -2.79045 D20 -1.67872 0.00045 -0.00272 0.02629 0.02356 -1.65516 D21 1.45880 -0.00086 -0.00448 0.00961 0.00513 1.46392 D22 -2.76664 -0.00023 -0.02341 0.08006 0.05665 -2.70998 D23 1.40710 0.00005 -0.02309 0.08038 0.05729 1.46439 D24 -0.69334 0.00079 -0.02268 0.08416 0.06148 -0.63187 D25 -3.14058 0.00113 0.00185 0.01697 0.01884 -3.12174 D26 -0.00306 -0.00018 0.00009 0.00031 0.00039 -0.00267 Item Value Threshold Converged? Maximum Force 0.002733 0.000450 NO RMS Force 0.000922 0.000300 NO Maximum Displacement 0.156700 0.001800 NO RMS Displacement 0.038335 0.001200 NO Predicted change in Energy=-1.446501D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.481559 0.554128 -0.873010 2 1 0 1.496618 -0.057019 -1.693127 3 6 0 0.435112 0.123562 0.049091 4 1 0 0.439723 0.793898 0.917203 5 6 0 -0.934593 0.203170 -0.627668 6 1 0 -0.964815 -0.477240 -1.484749 7 1 0 -1.703170 -0.091561 0.092228 8 6 0 0.595833 -1.282210 0.611462 9 8 0 0.331502 -1.583345 1.761688 10 8 0 1.033519 -2.157940 -0.304057 11 1 0 1.092512 -3.044981 0.135386 12 1 0 2.394922 0.471017 -0.419603 13 16 0 -1.238996 1.916121 -1.166077 14 1 0 -2.587134 1.814361 -1.152944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.022897 0.000000 3 C 1.459695 2.048103 0.000000 4 H 2.085132 2.941923 1.096809 0.000000 5 C 2.453804 2.667150 1.529847 2.150425 0.000000 6 H 2.724460 2.505725 2.161810 3.059067 1.094741 7 H 3.389852 3.664332 2.149509 2.461019 1.093539 8 C 2.521965 2.761093 1.522593 2.104299 2.466577 9 O 3.582326 3.952583 2.420177 2.525105 3.240934 10 O 2.807091 2.560830 2.384965 3.249218 3.090798 11 H 3.757899 3.526284 3.237173 3.971695 3.904086 12 H 1.023093 1.645489 2.044812 2.390420 3.346746 13 S 3.056522 3.413890 2.737249 2.901299 1.821194 14 H 4.268585 4.524477 3.665742 3.806405 2.367012 6 7 8 9 10 6 H 0.000000 7 H 1.783472 0.000000 8 C 2.734538 2.640581 0.000000 9 O 3.666505 3.025294 1.218020 0.000000 10 O 2.865681 3.452019 1.340390 2.256167 0.000000 11 H 3.667523 4.066988 1.892273 2.315248 0.991681 12 H 3.649871 4.168073 2.715442 3.638151 2.962801 13 S 2.430000 2.414452 4.093356 4.825405 4.743983 14 H 2.827269 2.442209 4.778406 5.343962 5.441408 11 12 13 14 11 H 0.000000 12 H 3.790320 0.000000 13 S 5.634027 3.981320 0.000000 14 H 6.229992 5.211838 1.352038 0.000000 Stoichiometry C3H7NO2S Framework group C1[X(C3H7NO2S)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.044768 1.616076 -0.442379 2 1 0 -0.116130 1.983921 0.498429 3 6 0 -0.188076 0.175177 -0.459692 4 1 0 -0.008622 -0.193490 -1.476978 5 6 0 0.775279 -0.529857 0.497025 6 1 0 0.595139 -0.189840 1.521913 7 1 0 0.604129 -1.608470 0.441089 8 6 0 -1.602033 -0.263837 -0.104327 9 8 0 -2.182646 -1.181420 -0.656144 10 8 0 -2.127853 0.451134 0.900150 11 1 0 -3.034676 0.092078 1.079546 12 1 0 -0.622273 2.079675 -1.064352 13 16 0 2.488827 -0.165439 -0.000667 14 1 0 3.020795 -1.276002 0.557602 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3597597 1.1471968 1.0417528 Standard basis: 6-311+G(d,p) (5D, 7F) There are 204 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 204 basis functions, 322 primitive gaussians, 211 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.5031384565 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F ------------------------------------------------------------------------------ United Atom Topological Model (UA0 parameters set). Nord Group Hybr Charge Alpha Radius Bonded to 1 NH2 * 0.00 1.00 2.030 C3 [s] 3 CH * 0.00 1.00 2.125 N1 [s] C5 [s] C8 [s] 5 CH2 * 0.00 1.00 2.325 C3 [s] S13 [s] 8 C * 0.00 1.00 1.925 C3 [s] O9 [d] O10 [s] 9 O * 0.00 1.00 1.750 C8 [d] 10 OH * 0.00 1.00 1.850 C8 [s] 13 SH * 0.00 1.00 2.217 C5 [s] ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UA0 (Simple United Atom Topological Model). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity : GePol (RMin=0.200 OFac=0.890). Default sphere list used, NSphG= 7. Tesserae with average area of 0.200 Ang**2. 1st derivatives : Analytical q*S(x)*q algorithm for C-PCM (CSMder). Cavity 1st derivative terms included. Solvent : Water, Eps = 78.390000 Eps(inf)= 1.776000 RSolv = 1.385000 Ang. ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 204 RedAO= T NBF= 204 NBsUse= 204 1.00D-06 NBFU= 204 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 255890222. Error on total polarization charges = 0.02472 SCF Done: E(RHF) = -719.523969612 A.U. after 12 cycles Convg = 0.9062D-08 -V/T = 2.0008 S**2 = 0.0000 -------------------------------------------------------------------- Variational C-PCM results ========================= (a.u.) = -719.486314 (a.u.) = -719.523970 Total free energy in solution: with all non electrostatic terms (a.u.) = -719.516554 -------------------------------------------------------------------- (Polarized solute)-Solvent (kcal/mol) = -23.63 -------------------------------------------------------------------- Cavitation energy (kcal/mol) = 17.83 Dispersion energy (kcal/mol) = -14.58 Repulsion energy (kcal/mol) = 1.41 Total non electrostatic (kcal/mol) = 4.65 -------------------------------------------------------------------- Partition over spheres: Sphere on Atom Surface Charge GEl GCav GDR 1 N1 21.57 -0.077 -4.20 3.18 -2.37 2 C3 6.45 -0.061 -0.49 1.03 -0.73 3 C5 21.78 -0.091 -0.88 3.07 -2.19 4 C8 2.21 -0.018 -0.18 0.52 -0.19 5 O9 19.45 0.262 -3.85 2.73 -1.96 6 O10 19.38 -0.132 -7.90 2.88 -2.18 7 S13 34.67 0.074 -4.51 4.44 -3.56 Added spheres: 23.89 0.018 -1.62 0.00 0.00 -------------------------------------------------------------------- After PCM corrections, the SCF energy is -719.523969612 a.u. -------------------------------------------------------------------- ExpMin= 4.05D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 12 204 NBasis= 204 NAE= 32 NBE= 32 NFC= 11 NFV= 0 NROrb= 193 NOA= 21 NOB= 21 NVA= 172 NVB= 172 **** Warning!!: The largest alpha MO coefficient is 0.59878585D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 12 to 32 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4724526819D-01 E2= -0.1493696207D+00 alpha-beta T2 = 0.2623261090D+00 E2= -0.8534693365D+00 beta-beta T2 = 0.4724526819D-01 E2= -0.1493696207D+00 ANorm= 0.1164824727D+01 E2 = -0.1152208578D+01 EUMP2 = -0.72067617819025D+03 DoAtom=TTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 250951777. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. 1 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 5.76D-16 Conv= 1.00D-12. Inverted reduced A of dimension 16 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. D1PCM: C-PCM CSMder 1st derivatives, ID1Alg=0 FixD1E=F DoIter=F I1PDM=2. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.001880805 -0.000300303 0.001025847 2 1 0.000617259 0.000110399 0.000729805 3 6 0.001722409 0.000832720 -0.001583448 4 1 -0.000286876 -0.000015163 0.000061016 5 6 0.000790977 -0.000976668 0.001423862 6 1 0.000325011 0.000099872 -0.000113358 7 1 -0.000363926 0.000341913 -0.000447367 8 6 0.000915909 -0.000982170 -0.000447909 9 8 -0.000517657 -0.000039986 0.000867546 10 8 -0.000185821 0.001145016 -0.000060123 11 1 -0.000164968 -0.001149390 0.000071533 12 1 -0.000332084 0.000009968 -0.000935429 13 16 -0.000571507 0.000495722 -0.000631141 14 1 -0.000067921 0.000428071 0.000039167 ------------------------------------------------------------------- Cartesian Forces: Max 0.001880805 RMS 0.000754649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001716999 RMS 0.000510249 Search for a local minimum. Step number 10 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 Trust test= 1.23D+00 RLast= 1.99D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00224 0.00408 0.00509 0.01007 0.01448 Eigenvalues --- 0.03191 0.04327 0.05233 0.05523 0.05657 Eigenvalues --- 0.05897 0.06197 0.10834 0.13082 0.15403 Eigenvalues --- 0.15876 0.16447 0.17052 0.18442 0.18942 Eigenvalues --- 0.22219 0.23473 0.25361 0.26889 0.29091 Eigenvalues --- 0.29389 0.30083 0.34675 0.34820 0.34847 Eigenvalues --- 0.38800 0.43410 0.47689 0.48189 0.54391 Eigenvalues --- 0.843471000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.49477094D-04. Quartic linear search produced a step of 0.27020. Iteration 1 RMS(Cart)= 0.01794762 RMS(Int)= 0.00052807 Iteration 2 RMS(Cart)= 0.00052625 RMS(Int)= 0.00001292 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00001292 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93299 -0.00065 -0.00052 -0.00095 -0.00147 1.93152 R2 2.75842 -0.00172 -0.00077 -0.00482 -0.00560 2.75282 R3 1.93337 -0.00071 -0.00061 -0.00121 -0.00183 1.93154 R4 2.07267 0.00004 0.00000 0.00026 0.00026 2.07293 R5 2.89099 -0.00019 0.00002 -0.00058 -0.00057 2.89043 R6 2.87728 0.00111 0.00062 0.00362 0.00424 2.88153 R7 2.06876 0.00002 0.00005 0.00021 0.00026 2.06902 R8 2.06649 -0.00013 -0.00020 -0.00059 -0.00079 2.06570 R9 3.44156 0.00114 0.00106 0.00694 0.00799 3.44955 R10 2.30172 0.00094 0.00050 -0.00002 0.00048 2.30221 R11 2.53297 -0.00011 0.00046 -0.00347 -0.00300 2.52997 R12 1.87401 0.00105 0.00032 0.00330 0.00362 1.87763 R13 2.55498 0.00004 0.00026 0.00141 0.00167 2.55665 A1 1.91856 0.00016 -0.00030 -0.00288 -0.00319 1.91537 A2 1.86883 -0.00068 -0.00084 -0.00988 -0.01072 1.85811 A3 1.91356 0.00089 0.00066 0.00332 0.00398 1.91754 A4 1.89304 0.00011 0.00094 0.00262 0.00351 1.89656 A5 1.92522 -0.00065 -0.00165 -0.00714 -0.00878 1.91644 A6 2.01527 0.00066 0.00034 0.00626 0.00656 2.02184 A7 1.89873 0.00006 -0.00063 -0.00180 -0.00242 1.89631 A8 1.84574 -0.00005 0.00067 0.00287 0.00351 1.84925 A9 1.88172 -0.00012 0.00037 -0.00278 -0.00238 1.87934 A10 1.91634 -0.00048 -0.00049 -0.00469 -0.00518 1.91117 A11 1.90077 0.00061 0.00182 0.00991 0.01173 1.91250 A12 1.90643 0.00051 0.00004 0.00162 0.00165 1.90808 A13 1.90550 0.00005 -0.00043 0.00023 -0.00021 1.90529 A14 1.92678 -0.00022 0.00066 -0.00340 -0.00275 1.92403 A15 1.90779 -0.00046 -0.00158 -0.00348 -0.00508 1.90270 A16 2.15814 -0.00019 -0.00042 0.00009 -0.00035 2.15779 A17 1.96644 -0.00023 -0.00006 -0.00363 -0.00372 1.96273 A18 2.15837 0.00041 0.00042 0.00353 0.00393 2.16230 A19 1.87670 0.00066 0.00076 0.00361 0.00437 1.88107 A20 1.66393 0.00100 0.00201 0.00494 0.00695 1.67088 D1 -3.14095 0.00001 -0.00099 -0.02185 -0.02282 3.11941 D2 -1.06307 -0.00024 -0.00216 -0.02663 -0.02878 -1.09185 D3 1.07528 -0.00043 -0.00273 -0.03140 -0.03415 1.04113 D4 1.09234 0.00021 -0.00018 -0.01010 -0.01027 1.08206 D5 -3.11297 -0.00004 -0.00135 -0.01488 -0.01623 -3.12920 D6 -0.97462 -0.00023 -0.00192 -0.01965 -0.02160 -0.99622 D7 1.08886 0.00011 -0.01456 0.02220 0.00764 1.09649 D8 -3.10878 0.00026 -0.01428 0.02569 0.01141 -3.09737 D9 -1.02631 0.00036 -0.01509 0.02830 0.01322 -1.01309 D10 -3.11991 -0.00010 -0.01479 0.02007 0.00530 -3.11462 D11 -1.03436 0.00004 -0.01451 0.02357 0.00906 -1.02530 D12 1.04811 0.00015 -0.01531 0.02618 0.01088 1.05898 D13 -1.12606 -0.00020 -0.01413 0.02109 0.00695 -1.11910 D14 0.95950 -0.00005 -0.01385 0.02459 0.01072 0.97022 D15 3.04196 0.00005 -0.01466 0.02719 0.01253 3.05450 D16 2.46669 0.00052 0.00800 0.01010 0.01811 2.48480 D17 -0.69741 0.00008 0.00302 0.00928 0.01231 -0.68510 D18 0.37366 0.00003 0.00615 0.00100 0.00714 0.38079 D19 -2.79045 -0.00042 0.00117 0.00018 0.00134 -2.78911 D20 -1.65516 0.00004 0.00637 0.00295 0.00931 -1.64584 D21 1.46392 -0.00041 0.00139 0.00213 0.00351 1.46744 D22 -2.70998 -0.00025 0.01531 0.03872 0.05403 -2.65595 D23 1.46439 0.00015 0.01548 0.04562 0.06111 1.52550 D24 -0.63187 0.00051 0.01661 0.04965 0.06624 -0.56563 D25 -3.12174 0.00054 0.00509 0.02382 0.02892 -3.09282 D26 -0.00267 0.00009 0.00011 0.02295 0.02304 0.02038 Item Value Threshold Converged? Maximum Force 0.001717 0.000450 NO RMS Force 0.000510 0.000300 NO Maximum Displacement 0.071045 0.001800 NO RMS Displacement 0.017996 0.001200 NO Predicted change in Energy=-8.581660D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.473167 0.558019 -0.876816 2 1 0 1.503907 -0.072112 -1.681003 3 6 0 0.437078 0.122747 0.050075 4 1 0 0.434771 0.796576 0.915663 5 6 0 -0.930869 0.195756 -0.630297 6 1 0 -0.953174 -0.493048 -1.481065 7 1 0 -1.709872 -0.088361 0.081984 8 6 0 0.598872 -1.284408 0.614759 9 8 0 0.322264 -1.587022 1.761976 10 8 0 1.045012 -2.154316 -0.299903 11 1 0 1.080965 -3.051064 0.126462 12 1 0 2.389034 0.498405 -0.426953 13 16 0 -1.234856 1.905239 -1.193708 14 1 0 -2.583706 1.835552 -1.115348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.022119 0.000000 3 C 1.456732 2.042725 0.000000 4 H 2.085223 2.939446 1.096947 0.000000 5 C 2.443644 2.665309 1.529547 2.148476 0.000000 6 H 2.712377 2.500882 2.157868 3.055131 1.094877 7 H 3.386568 3.665619 2.157540 2.465284 1.093121 8 C 2.526603 2.749413 1.524838 2.109020 2.466001 9 O 3.590125 3.942757 2.422209 2.531885 3.235987 10 O 2.805870 2.540393 2.382664 3.249270 3.088059 11 H 3.766414 3.509981 3.239368 3.980545 3.893842 12 H 1.022126 1.637552 2.044213 2.389700 3.339865 13 S 3.041185 3.412945 2.742195 2.909679 1.825424 14 H 4.259953 4.546177 3.662928 3.783606 2.378250 6 7 8 9 10 6 H 0.000000 7 H 1.783112 0.000000 8 C 2.725359 2.654181 0.000000 9 O 3.652511 3.032809 1.218275 0.000000 10 O 2.854418 3.464591 1.338801 2.257328 0.000000 11 H 3.642158 4.070425 1.895237 2.322489 0.993598 12 H 3.642044 4.171851 2.732813 3.662233 2.976486 13 S 2.431810 2.414016 4.099629 4.832864 4.740957 14 H 2.866140 2.428710 4.780818 5.332698 5.454502 11 12 13 14 11 H 0.000000 12 H 3.823094 0.000000 13 S 5.627683 3.962281 0.000000 14 H 6.233051 5.195188 1.352920 0.000000 Stoichiometry C3H7NO2S Framework group C1[X(C3H7NO2S)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.059271 1.607970 -0.444986 2 1 0 -0.124627 1.977025 0.490271 3 6 0 -0.190779 0.173008 -0.465695 4 1 0 -0.010370 -0.200156 -1.481320 5 6 0 0.768729 -0.534106 0.492872 6 1 0 0.581653 -0.191773 1.515890 7 1 0 0.608562 -1.614181 0.440940 8 6 0 -1.607797 -0.260030 -0.105599 9 8 0 -2.189343 -1.183415 -0.647224 10 8 0 -2.125656 0.464854 0.893777 11 1 0 -3.025214 0.097162 1.100745 12 1 0 -0.589313 2.082723 -1.076405 13 16 0 2.489137 -0.163915 0.007769 14 1 0 3.017293 -1.308700 0.498595 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3714191 1.1470278 1.0409384 Standard basis: 6-311+G(d,p) (5D, 7F) There are 204 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 204 basis functions, 322 primitive gaussians, 211 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.5161314809 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F ------------------------------------------------------------------------------ United Atom Topological Model (UA0 parameters set). Nord Group Hybr Charge Alpha Radius Bonded to 1 NH2 * 0.00 1.00 2.030 C3 [s] 3 CH * 0.00 1.00 2.125 N1 [s] C5 [s] C8 [s] 5 CH2 * 0.00 1.00 2.325 C3 [s] S13 [s] 8 C * 0.00 1.00 1.925 C3 [s] O9 [d] O10 [s] 9 O * 0.00 1.00 1.750 C8 [d] 10 OH * 0.00 1.00 1.850 C8 [s] 13 SH * 0.00 1.00 2.217 C5 [s] ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UA0 (Simple United Atom Topological Model). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity : GePol (RMin=0.200 OFac=0.890). Default sphere list used, NSphG= 7. Tesserae with average area of 0.200 Ang**2. 1st derivatives : Analytical q*S(x)*q algorithm for C-PCM (CSMder). Cavity 1st derivative terms included. Solvent : Water, Eps = 78.390000 Eps(inf)= 1.776000 RSolv = 1.385000 Ang. ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 204 RedAO= T NBF= 204 NBsUse= 204 1.00D-06 NBFU= 204 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 255890222. Error on total polarization charges = 0.02478 SCF Done: E(RHF) = -719.524026513 A.U. after 12 cycles Convg = 0.4805D-08 -V/T = 2.0008 S**2 = 0.0000 -------------------------------------------------------------------- Variational C-PCM results ========================= (a.u.) = -719.486197 (a.u.) = -719.524027 Total free energy in solution: with all non electrostatic terms (a.u.) = -719.516634 -------------------------------------------------------------------- (Polarized solute)-Solvent (kcal/mol) = -23.74 -------------------------------------------------------------------- Cavitation energy (kcal/mol) = 17.82 Dispersion energy (kcal/mol) = -14.59 Repulsion energy (kcal/mol) = 1.41 Total non electrostatic (kcal/mol) = 4.64 -------------------------------------------------------------------- Partition over spheres: Sphere on Atom Surface Charge GEl GCav GDR 1 N1 21.45 -0.078 -4.12 3.16 -2.36 2 C3 6.53 -0.061 -0.49 1.04 -0.74 3 C5 21.76 -0.091 -0.87 3.06 -2.19 4 C8 2.24 -0.018 -0.18 0.52 -0.19 5 O9 19.44 0.262 -3.86 2.73 -1.95 6 O10 19.36 -0.134 -8.02 2.87 -2.18 7 S13 34.66 0.076 -4.54 4.43 -3.56 Added spheres: 23.90 0.018 -1.65 0.00 0.00 -------------------------------------------------------------------- After PCM corrections, the SCF energy is -719.524026513 a.u. -------------------------------------------------------------------- ExpMin= 4.05D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 12 204 NBasis= 204 NAE= 32 NBE= 32 NFC= 11 NFV= 0 NROrb= 193 NOA= 21 NOB= 21 NVA= 172 NVB= 172 **** Warning!!: The largest alpha MO coefficient is 0.59751982D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 12 to 32 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4725233115D-01 E2= -0.1493791288D+00 alpha-beta T2 = 0.2623499346D+00 E2= -0.8534599584D+00 beta-beta T2 = 0.4725233115D-01 E2= -0.1493791288D+00 ANorm= 0.1164841018D+01 E2 = -0.1152218216D+01 EUMP2 = -0.72067624472851D+03 DoAtom=TTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 250951777. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. 1 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 5.23D-16 Conv= 1.00D-12. Inverted reduced A of dimension 16 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. D1PCM: C-PCM CSMder 1st derivatives, ID1Alg=0 FixD1E=F DoIter=F I1PDM=2. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000081393 -0.000809921 0.000212826 2 1 0.000088454 0.000085307 -0.000377201 3 6 -0.000257226 0.000901106 0.000133820 4 1 0.000155527 -0.000190913 0.000042842 5 6 -0.000506319 0.000038289 -0.000029339 6 1 -0.000051908 0.000203392 -0.000148289 7 1 0.000057397 -0.000040331 0.000084634 8 6 0.000360295 0.000919862 -0.000182440 9 8 -0.000334809 -0.000183664 0.000276352 10 8 -0.000108152 -0.001022319 -0.000176310 11 1 0.000137162 0.000241931 -0.000107199 12 1 0.000273597 0.000295531 0.000199512 13 16 -0.000164313 -0.000221082 -0.000025343 14 1 0.000431688 -0.000217188 0.000096135 ------------------------------------------------------------------- Cartesian Forces: Max 0.001022319 RMS 0.000348128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000720040 RMS 0.000239352 Search for a local minimum. Step number 11 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 Trust test= 7.75D-01 RLast= 1.34D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00206 0.00403 0.00510 0.00991 0.01524 Eigenvalues --- 0.03410 0.04251 0.05139 0.05518 0.05673 Eigenvalues --- 0.05867 0.06252 0.10798 0.13489 0.15172 Eigenvalues --- 0.16071 0.16372 0.17296 0.18613 0.19218 Eigenvalues --- 0.23309 0.24151 0.25290 0.27148 0.29151 Eigenvalues --- 0.29319 0.30004 0.34692 0.34822 0.34847 Eigenvalues --- 0.39081 0.42949 0.47693 0.48408 0.54456 Eigenvalues --- 0.835021000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.98514546D-05. Quartic linear search produced a step of -0.16007. Iteration 1 RMS(Cart)= 0.00900197 RMS(Int)= 0.00003830 Iteration 2 RMS(Cart)= 0.00004877 RMS(Int)= 0.00000364 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000364 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93152 0.00024 0.00024 -0.00012 0.00012 1.93164 R2 2.75282 0.00005 0.00090 -0.00126 -0.00037 2.75246 R3 1.93154 0.00031 0.00029 -0.00004 0.00025 1.93179 R4 2.07293 -0.00008 -0.00004 -0.00024 -0.00028 2.07265 R5 2.89043 0.00021 0.00009 0.00044 0.00054 2.89096 R6 2.88153 -0.00003 -0.00068 0.00057 -0.00011 2.88141 R7 2.06902 -0.00001 -0.00004 0.00001 -0.00003 2.06899 R8 2.06570 0.00003 0.00013 -0.00010 0.00002 2.06572 R9 3.44955 -0.00049 -0.00128 -0.00028 -0.00155 3.44800 R10 2.30221 0.00038 -0.00008 0.00068 0.00061 2.30281 R11 2.52997 0.00072 0.00048 0.00132 0.00181 2.53177 R12 1.87763 -0.00026 -0.00058 0.00005 -0.00052 1.87710 R13 2.55665 -0.00041 -0.00027 -0.00119 -0.00146 2.55519 A1 1.91537 0.00050 0.00051 0.00344 0.00394 1.91931 A2 1.85811 -0.00002 0.00172 0.00138 0.00307 1.86119 A3 1.91754 0.00009 -0.00064 0.00284 0.00219 1.91972 A4 1.89656 -0.00008 -0.00056 0.00083 0.00027 1.89683 A5 1.91644 0.00042 0.00141 0.00006 0.00146 1.91790 A6 2.02184 -0.00012 -0.00105 0.00067 -0.00037 2.02147 A7 1.89631 0.00004 0.00039 0.00056 0.00095 1.89726 A8 1.84925 0.00002 -0.00056 -0.00059 -0.00115 1.84811 A9 1.87934 -0.00029 0.00038 -0.00154 -0.00116 1.87818 A10 1.91117 0.00018 0.00083 -0.00013 0.00070 1.91186 A11 1.91250 -0.00017 -0.00188 0.00178 -0.00010 1.91241 A12 1.90808 0.00008 -0.00026 0.00049 0.00023 1.90831 A13 1.90529 0.00005 0.00003 0.00053 0.00056 1.90585 A14 1.92403 -0.00019 0.00044 -0.00203 -0.00159 1.92244 A15 1.90270 0.00005 0.00081 -0.00062 0.00020 1.90290 A16 2.15779 -0.00022 0.00006 -0.00117 -0.00112 2.15667 A17 1.96273 0.00052 0.00059 0.00156 0.00216 1.96488 A18 2.16230 -0.00031 -0.00063 -0.00055 -0.00118 2.16112 A19 1.88107 0.00010 -0.00070 0.00140 0.00070 1.88177 A20 1.67088 -0.00070 -0.00111 -0.00164 -0.00276 1.66812 D1 3.11941 -0.00001 0.00365 -0.00474 -0.00108 3.11833 D2 -1.09185 0.00024 0.00461 -0.00353 0.00108 -1.09077 D3 1.04113 0.00010 0.00547 -0.00504 0.00044 1.04157 D4 1.08206 -0.00032 0.00164 -0.01007 -0.00844 1.07363 D5 -3.12920 -0.00007 0.00260 -0.00887 -0.00627 -3.13547 D6 -0.99622 -0.00021 0.00346 -0.01037 -0.00692 -1.00314 D7 1.09649 -0.00016 -0.00122 -0.01081 -0.01203 1.08446 D8 -3.09737 -0.00010 -0.00183 -0.00916 -0.01098 -3.10835 D9 -1.01309 -0.00009 -0.00212 -0.00854 -0.01066 -1.02375 D10 -3.11462 0.00001 -0.00085 -0.00943 -0.01028 -3.12490 D11 -1.02530 0.00008 -0.00145 -0.00778 -0.00923 -1.03453 D12 1.05898 0.00009 -0.00174 -0.00717 -0.00891 1.05008 D13 -1.11910 -0.00010 -0.00111 -0.01063 -0.01174 -1.13085 D14 0.97022 -0.00003 -0.00172 -0.00898 -0.01069 0.95953 D15 3.05450 -0.00003 -0.00201 -0.00836 -0.01037 3.04413 D16 2.48480 -0.00004 -0.00290 0.00688 0.00398 2.48878 D17 -0.68510 -0.00022 -0.00197 0.00098 -0.00099 -0.68609 D18 0.38079 0.00012 -0.00114 0.00584 0.00470 0.38549 D19 -2.78911 -0.00006 -0.00021 -0.00006 -0.00028 -2.78939 D20 -1.64584 0.00021 -0.00149 0.00621 0.00472 -1.64112 D21 1.46744 0.00003 -0.00056 0.00031 -0.00025 1.46719 D22 -2.65595 0.00013 -0.00865 0.02388 0.01523 -2.64072 D23 1.52550 -0.00002 -0.00978 0.02499 0.01521 1.54071 D24 -0.56563 0.00000 -0.01060 0.02597 0.01537 -0.55026 D25 -3.09282 -0.00004 -0.00463 0.00017 -0.00446 -3.09728 D26 0.02038 -0.00022 -0.00369 -0.00576 -0.00945 0.01093 Item Value Threshold Converged? Maximum Force 0.000720 0.000450 NO RMS Force 0.000239 0.000300 YES Maximum Displacement 0.042588 0.001800 NO RMS Displacement 0.009003 0.001200 NO Predicted change in Energy=-1.266829D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.476575 0.554735 -0.879477 2 1 0 1.510833 -0.075291 -1.683684 3 6 0 0.437873 0.123719 0.046172 4 1 0 0.435526 0.798754 0.910632 5 6 0 -0.929564 0.195417 -0.635998 6 1 0 -0.948025 -0.486961 -1.492001 7 1 0 -1.708409 -0.096555 0.073292 8 6 0 0.596643 -1.282140 0.614768 9 8 0 0.313025 -1.581143 1.761561 10 8 0 1.042641 -2.157950 -0.295721 11 1 0 1.080089 -3.052042 0.135419 12 1 0 2.391756 0.501908 -0.427072 13 16 0 -1.239820 1.906211 -1.189255 14 1 0 -2.586552 1.833299 -1.092812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.022182 0.000000 3 C 1.456538 2.045300 0.000000 4 H 2.085142 2.941210 1.096799 0.000000 5 C 2.444974 2.669544 1.529831 2.149314 0.000000 6 H 2.709060 2.500440 2.158616 3.056129 1.094861 7 H 3.387634 3.667552 2.157726 2.469650 1.093132 8 C 2.526095 2.752292 1.524778 2.107988 2.465136 9 O 3.590390 3.946143 2.421714 2.530413 3.232411 10 O 2.808510 2.546196 2.385088 3.250534 3.089290 11 H 3.767766 3.515071 3.241275 3.980584 3.896124 12 H 1.022261 1.639591 2.045641 2.388390 3.341969 13 S 3.049795 3.425916 2.741936 2.905645 1.824601 14 H 4.264884 4.558553 3.656104 3.770547 2.374225 6 7 8 9 10 6 H 0.000000 7 H 1.783463 0.000000 8 C 2.730711 2.648031 0.000000 9 O 3.656931 3.023318 1.218596 0.000000 10 O 2.861126 3.457426 1.339756 2.257754 0.000000 11 H 3.652586 4.063802 1.896325 2.322987 0.993320 12 H 3.642263 4.173712 2.736912 3.667470 2.985332 13 S 2.429829 2.413435 4.097887 4.824964 4.746097 14 H 2.868401 2.419766 4.770169 5.311629 5.453115 11 12 13 14 11 H 0.000000 12 H 3.829808 0.000000 13 S 5.632141 3.967536 0.000000 14 H 6.230519 5.196091 1.352147 0.000000 Stoichiometry C3H7NO2S Framework group C1[X(C3H7NO2S)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.053664 1.613489 -0.443082 2 1 0 -0.132899 1.985470 0.490556 3 6 0 -0.189704 0.177582 -0.464203 4 1 0 -0.006647 -0.194852 -1.479462 5 6 0 0.769297 -0.526992 0.497188 6 1 0 0.586492 -0.177399 1.518505 7 1 0 0.605309 -1.606814 0.452129 8 6 0 -1.605708 -0.261357 -0.107532 9 8 0 -2.179566 -1.190325 -0.648533 10 8 0 -2.131465 0.459727 0.891748 11 1 0 -3.031301 0.090062 1.092566 12 1 0 -0.590305 2.086537 -1.080693 13 16 0 2.489440 -0.165584 0.007638 14 1 0 3.007605 -1.318714 0.487324 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3559354 1.1479678 1.0407388 Standard basis: 6-311+G(d,p) (5D, 7F) There are 204 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 204 basis functions, 322 primitive gaussians, 211 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.4399943740 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F ------------------------------------------------------------------------------ United Atom Topological Model (UA0 parameters set). Nord Group Hybr Charge Alpha Radius Bonded to 1 NH2 * 0.00 1.00 2.030 C3 [s] 3 CH * 0.00 1.00 2.125 N1 [s] C5 [s] C8 [s] 5 CH2 * 0.00 1.00 2.325 C3 [s] S13 [s] 8 C * 0.00 1.00 1.925 C3 [s] O9 [d] O10 [s] 9 O * 0.00 1.00 1.750 C8 [d] 10 OH * 0.00 1.00 1.850 C8 [s] 13 SH * 0.00 1.00 2.217 C5 [s] ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UA0 (Simple United Atom Topological Model). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity : GePol (RMin=0.200 OFac=0.890). Default sphere list used, NSphG= 7. Tesserae with average area of 0.200 Ang**2. 1st derivatives : Analytical q*S(x)*q algorithm for C-PCM (CSMder). Cavity 1st derivative terms included. Solvent : Water, Eps = 78.390000 Eps(inf)= 1.776000 RSolv = 1.385000 Ang. ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 204 RedAO= T NBF= 204 NBsUse= 204 1.00D-06 NBFU= 204 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 255890222. Error on total polarization charges = 0.02476 SCF Done: E(RHF) = -719.524024276 A.U. after 11 cycles Convg = 0.3861D-08 -V/T = 2.0008 S**2 = 0.0000 -------------------------------------------------------------------- Variational C-PCM results ========================= (a.u.) = -719.486253 (a.u.) = -719.524024 Total free energy in solution: with all non electrostatic terms (a.u.) = -719.516621 -------------------------------------------------------------------- (Polarized solute)-Solvent (kcal/mol) = -23.70 -------------------------------------------------------------------- Cavitation energy (kcal/mol) = 17.82 Dispersion energy (kcal/mol) = -14.59 Repulsion energy (kcal/mol) = 1.41 Total non electrostatic (kcal/mol) = 4.65 -------------------------------------------------------------------- Partition over spheres: Sphere on Atom Surface Charge GEl GCav GDR 1 N1 21.50 -0.078 -4.13 3.17 -2.37 2 C3 6.52 -0.061 -0.50 1.03 -0.74 3 C5 21.72 -0.091 -0.87 3.06 -2.18 4 C8 2.25 -0.018 -0.19 0.52 -0.20 5 O9 19.42 0.262 -3.87 2.72 -1.95 6 O10 19.38 -0.133 -8.00 2.88 -2.18 7 S13 34.69 0.076 -4.52 4.44 -3.56 Added spheres: 23.90 0.019 -1.63 0.00 0.00 -------------------------------------------------------------------- After PCM corrections, the SCF energy is -719.524024276 a.u. -------------------------------------------------------------------- ExpMin= 4.05D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 12 204 NBasis= 204 NAE= 32 NBE= 32 NFC= 11 NFV= 0 NROrb= 193 NOA= 21 NOB= 21 NVA= 172 NVB= 172 **** Warning!!: The largest alpha MO coefficient is 0.58300364D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 12 to 32 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4725639238D-01 E2= -0.1493791855D+00 alpha-beta T2 = 0.2623663285D+00 E2= -0.8534746399D+00 beta-beta T2 = 0.4725639238D-01 E2= -0.1493791855D+00 ANorm= 0.1164851541D+01 E2 = -0.1152233011D+01 EUMP2 = -0.72067625728652D+03 DoAtom=TTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 250951777. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. 1 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 5.94D-16 Conv= 1.00D-12. Inverted reduced A of dimension 16 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. D1PCM: C-PCM CSMder 1st derivatives, ID1Alg=0 FixD1E=F DoIter=F I1PDM=2. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000176866 -0.000172760 0.000080004 2 1 0.000020240 -0.000026008 -0.000031225 3 6 0.000169859 0.000095760 -0.000185033 4 1 0.000066268 -0.000088738 0.000028031 5 6 -0.000037174 0.000041110 0.000005748 6 1 0.000016195 0.000013425 0.000023923 7 1 0.000072849 0.000006399 0.000054639 8 6 -0.000134435 -0.000097529 -0.000042327 9 8 0.000051975 -0.000020839 -0.000055012 10 8 -0.000003243 -0.000022709 0.000056375 11 1 -0.000030570 0.000145335 0.000026644 12 1 0.000016362 0.000109230 0.000099011 13 16 -0.000133612 -0.000014545 -0.000044275 14 1 0.000102152 0.000031869 -0.000016505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000185033 RMS 0.000082102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000220725 RMS 0.000064392 Search for a local minimum. Step number 12 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 Trust test= 9.91D-01 RLast= 4.59D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00213 0.00415 0.00535 0.00948 0.01520 Eigenvalues --- 0.03207 0.04316 0.05085 0.05505 0.05654 Eigenvalues --- 0.05868 0.06237 0.10922 0.13460 0.15223 Eigenvalues --- 0.15978 0.16173 0.17318 0.18658 0.19095 Eigenvalues --- 0.23253 0.24249 0.25343 0.27249 0.28939 Eigenvalues --- 0.29368 0.30005 0.34685 0.34822 0.34853 Eigenvalues --- 0.39854 0.43019 0.47690 0.48376 0.54527 Eigenvalues --- 0.839431000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.70944447D-06. Quartic linear search produced a step of 0.01685. Iteration 1 RMS(Cart)= 0.00195667 RMS(Int)= 0.00000412 Iteration 2 RMS(Cart)= 0.00000390 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93164 0.00004 0.00000 0.00004 0.00005 1.93169 R2 2.75246 -0.00022 -0.00001 -0.00070 -0.00070 2.75175 R3 1.93179 0.00005 0.00000 0.00007 0.00008 1.93187 R4 2.07265 -0.00003 0.00000 -0.00009 -0.00009 2.07256 R5 2.89096 -0.00001 0.00001 0.00002 0.00003 2.89099 R6 2.88141 -0.00003 0.00000 0.00005 0.00005 2.88146 R7 2.06899 -0.00003 0.00000 -0.00006 -0.00006 2.06892 R8 2.06572 -0.00002 0.00000 -0.00007 -0.00007 2.06565 R9 3.44800 0.00003 -0.00003 0.00022 0.00020 3.44819 R10 2.30281 -0.00006 0.00001 0.00000 0.00001 2.30283 R11 2.53177 -0.00014 0.00003 -0.00028 -0.00025 2.53152 R12 1.87710 -0.00012 -0.00001 -0.00015 -0.00016 1.87695 R13 2.55519 -0.00010 -0.00002 -0.00033 -0.00036 2.55483 A1 1.91931 0.00005 0.00007 0.00087 0.00094 1.92025 A2 1.86119 0.00004 0.00005 0.00073 0.00078 1.86197 A3 1.91972 -0.00005 0.00004 0.00010 0.00013 1.91986 A4 1.89683 -0.00004 0.00000 -0.00007 -0.00007 1.89676 A5 1.91790 0.00009 0.00002 0.00066 0.00068 1.91859 A6 2.02147 0.00002 -0.00001 0.00020 0.00019 2.02166 A7 1.89726 0.00002 0.00002 0.00020 0.00021 1.89747 A8 1.84811 0.00000 -0.00002 -0.00047 -0.00049 1.84762 A9 1.87818 -0.00009 -0.00002 -0.00054 -0.00056 1.87762 A10 1.91186 -0.00004 0.00001 -0.00016 -0.00015 1.91171 A11 1.91241 -0.00012 0.00000 -0.00067 -0.00067 1.91174 A12 1.90831 0.00015 0.00000 0.00072 0.00072 1.90904 A13 1.90585 0.00005 0.00001 0.00018 0.00019 1.90604 A14 1.92244 -0.00005 -0.00003 -0.00022 -0.00025 1.92220 A15 1.90290 0.00001 0.00000 0.00014 0.00015 1.90305 A16 2.15667 0.00005 -0.00002 0.00013 0.00011 2.15678 A17 1.96488 0.00000 0.00004 0.00002 0.00006 1.96494 A18 2.16112 -0.00006 -0.00002 -0.00015 -0.00017 2.16095 A19 1.88177 -0.00016 0.00001 -0.00075 -0.00073 1.88104 A20 1.66812 0.00005 -0.00005 0.00014 0.00009 1.66822 D1 3.11833 -0.00004 -0.00002 -0.00451 -0.00453 3.11380 D2 -1.09077 0.00001 0.00002 -0.00393 -0.00391 -1.09468 D3 1.04157 -0.00002 0.00001 -0.00398 -0.00398 1.03759 D4 1.07363 -0.00010 -0.00014 -0.00599 -0.00613 1.06750 D5 -3.13547 -0.00004 -0.00011 -0.00540 -0.00551 -3.14098 D6 -1.00314 -0.00008 -0.00012 -0.00546 -0.00557 -1.00871 D7 1.08446 0.00003 -0.00020 0.00219 0.00199 1.08645 D8 -3.10835 -0.00001 -0.00019 0.00191 0.00172 -3.10663 D9 -1.02375 0.00003 -0.00018 0.00212 0.00194 -1.02181 D10 -3.12490 0.00005 -0.00017 0.00261 0.00243 -3.12247 D11 -1.03453 0.00001 -0.00016 0.00232 0.00217 -1.03236 D12 1.05008 0.00004 -0.00015 0.00253 0.00238 1.05246 D13 -1.13085 0.00001 -0.00020 0.00188 0.00168 -1.12917 D14 0.95953 -0.00003 -0.00018 0.00159 0.00141 0.96094 D15 3.04413 0.00001 -0.00017 0.00180 0.00163 3.04576 D16 2.48878 -0.00005 0.00007 0.00010 0.00017 2.48895 D17 -0.68609 -0.00001 -0.00002 0.00037 0.00035 -0.68574 D18 0.38549 -0.00001 0.00008 0.00041 0.00049 0.38598 D19 -2.78939 0.00003 0.00000 0.00069 0.00068 -2.78871 D20 -1.64112 0.00001 0.00008 0.00067 0.00075 -1.64037 D21 1.46719 0.00004 0.00000 0.00095 0.00094 1.46813 D22 -2.64072 0.00002 0.00026 0.00200 0.00225 -2.63847 D23 1.54071 0.00000 0.00026 0.00188 0.00214 1.54285 D24 -0.55026 -0.00003 0.00026 0.00170 0.00196 -0.54830 D25 -3.09728 -0.00003 -0.00008 -0.00043 -0.00051 -3.09779 D26 0.01093 0.00001 -0.00016 -0.00015 -0.00031 0.01062 Item Value Threshold Converged? Maximum Force 0.000221 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.008317 0.001800 NO RMS Displacement 0.001957 0.001200 NO Predicted change in Energy=-1.357724D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.476587 0.554434 -0.879795 2 1 0 1.513914 -0.077052 -1.682751 3 6 0 0.438052 0.123541 0.045512 4 1 0 0.436344 0.797991 0.910369 5 6 0 -0.929839 0.195381 -0.635769 6 1 0 -0.949394 -0.488377 -1.490603 7 1 0 -1.707859 -0.095108 0.074976 8 6 0 0.596206 -1.282515 0.613856 9 8 0 0.312286 -1.581787 1.760512 10 8 0 1.042250 -2.158219 -0.296519 11 1 0 1.079464 -3.051946 0.135207 12 1 0 2.391292 0.506309 -0.425812 13 16 0 -1.240192 1.905311 -1.191976 14 1 0 -2.586516 1.833998 -1.091383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.022207 0.000000 3 C 1.456166 2.045633 0.000000 4 H 2.084733 2.941280 1.096751 0.000000 5 C 2.445272 2.672512 1.529847 2.149451 0.000000 6 H 2.710337 2.504795 2.158495 3.056089 1.094827 7 H 3.387357 3.670116 2.157223 2.468424 1.093096 8 C 2.525955 2.751315 1.524803 2.107601 2.464661 9 O 3.590300 3.945149 2.421814 2.530114 3.231619 10 O 2.808442 2.544673 2.385052 3.250058 3.089281 11 H 3.767481 3.513362 3.240861 3.979510 3.895746 12 H 1.022302 1.640122 2.045435 2.385849 3.342255 13 S 3.050117 3.428662 2.742733 2.908055 1.824705 14 H 4.265075 4.562385 3.655982 3.770677 2.374285 6 7 8 9 10 6 H 0.000000 7 H 1.783526 0.000000 8 C 2.729154 2.647460 0.000000 9 O 3.654741 3.021959 1.218603 0.000000 10 O 2.860220 3.457967 1.339625 2.257542 0.000000 11 H 3.651221 4.063950 1.895660 2.321970 0.993237 12 H 3.644635 4.173192 2.739185 3.669117 2.989372 13 S 2.429708 2.413619 4.098246 4.825684 4.745910 14 H 2.869315 2.419480 4.769719 5.310739 5.453215 11 12 13 14 11 H 0.000000 12 H 3.833643 0.000000 13 S 5.631751 3.966344 0.000000 14 H 6.230280 5.194643 1.351959 0.000000 Stoichiometry C3H7NO2S Framework group C1[X(C3H7NO2S)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.053569 1.613722 -0.442301 2 1 0 -0.135759 1.986438 0.490514 3 6 0 -0.189940 0.178233 -0.464511 4 1 0 -0.008119 -0.193160 -1.480321 5 6 0 0.769105 -0.528222 0.495482 6 1 0 0.585549 -0.181269 1.517527 7 1 0 0.605087 -1.607868 0.447293 8 6 0 -1.605721 -0.261116 -0.107356 9 8 0 -2.179919 -1.189705 -0.648662 10 8 0 -2.131073 0.459193 0.892522 11 1 0 -3.030780 0.089081 1.092685 12 1 0 -0.587163 2.087008 -1.083055 13 16 0 2.489767 -0.165304 0.008495 14 1 0 3.007198 -1.320694 0.482976 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3558328 1.1478828 1.0406400 Standard basis: 6-311+G(d,p) (5D, 7F) There are 204 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 204 basis functions, 322 primitive gaussians, 211 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.4371370732 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F ------------------------------------------------------------------------------ United Atom Topological Model (UA0 parameters set). Nord Group Hybr Charge Alpha Radius Bonded to 1 NH2 * 0.00 1.00 2.030 C3 [s] 3 CH * 0.00 1.00 2.125 N1 [s] C5 [s] C8 [s] 5 CH2 * 0.00 1.00 2.325 C3 [s] S13 [s] 8 C * 0.00 1.00 1.925 C3 [s] O9 [d] O10 [s] 9 O * 0.00 1.00 1.750 C8 [d] 10 OH * 0.00 1.00 1.850 C8 [s] 13 SH * 0.00 1.00 2.217 C5 [s] ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UA0 (Simple United Atom Topological Model). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity : GePol (RMin=0.200 OFac=0.890). Default sphere list used, NSphG= 7. Tesserae with average area of 0.200 Ang**2. 1st derivatives : Analytical q*S(x)*q algorithm for C-PCM (CSMder). Cavity 1st derivative terms included. Solvent : Water, Eps = 78.390000 Eps(inf)= 1.776000 RSolv = 1.385000 Ang. ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 204 RedAO= T NBF= 204 NBsUse= 204 1.00D-06 NBFU= 204 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. Keep R1 integrals in memory in canonical form, NReq= 255890222. Error on total polarization charges = 0.02476 SCF Done: E(RHF) = -719.524049841 A.U. after 11 cycles Convg = 0.1822D-08 -V/T = 2.0008 S**2 = 0.0000 -------------------------------------------------------------------- Variational C-PCM results ========================= (a.u.) = -719.486303 (a.u.) = -719.524050 Total free energy in solution: with all non electrostatic terms (a.u.) = -719.516649 -------------------------------------------------------------------- (Polarized solute)-Solvent (kcal/mol) = -23.69 -------------------------------------------------------------------- Cavitation energy (kcal/mol) = 17.82 Dispersion energy (kcal/mol) = -14.59 Repulsion energy (kcal/mol) = 1.41 Total non electrostatic (kcal/mol) = 4.64 -------------------------------------------------------------------- Partition over spheres: Sphere on Atom Surface Charge GEl GCav GDR 1 N1 21.50 -0.079 -4.13 3.17 -2.37 2 C3 6.52 -0.061 -0.50 1.03 -0.74 3 C5 21.72 -0.091 -0.87 3.06 -2.18 4 C8 2.24 -0.018 -0.19 0.52 -0.20 5 O9 19.42 0.262 -3.87 2.72 -1.95 6 O10 19.38 -0.133 -7.99 2.88 -2.18 7 S13 34.69 0.076 -4.52 4.44 -3.56 Added spheres: 23.90 0.019 -1.63 0.00 0.00 -------------------------------------------------------------------- After PCM corrections, the SCF energy is -719.524049841 a.u. -------------------------------------------------------------------- ExpMin= 4.05D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 12 204 NBasis= 204 NAE= 32 NBE= 32 NFC= 11 NFV= 0 NROrb= 193 NOA= 21 NOB= 21 NVA= 172 NVB= 172 **** Warning!!: The largest alpha MO coefficient is 0.58354388D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 12 to 32 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4725388211D-01 E2= -0.1493774585D+00 alpha-beta T2 = 0.2623478324D+00 E2= -0.8534549044D+00 beta-beta T2 = 0.4725388211D-01 E2= -0.1493774585D+00 ANorm= 0.1164841447D+01 E2 = -0.1152209821D+01 EUMP2 = -0.72067625966252D+03 DoAtom=TTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 250951777. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. 1 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 4.12D-16 Conv= 1.00D-12. Inverted reduced A of dimension 16 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. D1PCM: C-PCM CSMder 1st derivatives, ID1Alg=0 FixD1E=F DoIter=F I1PDM=2. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000027511 -0.000074128 -0.000024798 2 1 0.000008378 -0.000013755 0.000032156 3 6 0.000057823 0.000051419 -0.000067335 4 1 0.000037078 -0.000015137 0.000016580 5 6 -0.000013561 0.000055971 -0.000015276 6 1 -0.000004025 -0.000000833 0.000009557 7 1 0.000012002 0.000002516 0.000025965 8 6 -0.000102681 -0.000020793 0.000005351 9 8 0.000025938 0.000005385 -0.000038266 10 8 0.000025300 -0.000059915 0.000029302 11 1 -0.000012426 0.000048591 -0.000008260 12 1 -0.000028449 0.000050119 0.000034972 13 16 -0.000000739 -0.000037297 0.000012102 14 1 0.000022873 0.000007856 -0.000012050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102681 RMS 0.000035422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000071997 RMS 0.000022222 Search for a local minimum. Step number 13 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 Trust test= 1.75D+00 RLast= 1.44D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00197 0.00400 0.00541 0.00599 0.01527 Eigenvalues --- 0.03144 0.04312 0.05182 0.05591 0.05609 Eigenvalues --- 0.05877 0.06251 0.10875 0.13429 0.15303 Eigenvalues --- 0.15986 0.16679 0.17350 0.18578 0.18909 Eigenvalues --- 0.23290 0.24439 0.25338 0.27432 0.29075 Eigenvalues --- 0.29412 0.30071 0.34710 0.34821 0.34901 Eigenvalues --- 0.39585 0.43119 0.47688 0.48988 0.54294 Eigenvalues --- 0.839421000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.84471467D-07. Quartic linear search produced a step of 0.16290. Iteration 1 RMS(Cart)= 0.00124338 RMS(Int)= 0.00000283 Iteration 2 RMS(Cart)= 0.00000269 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93169 -0.00002 0.00001 -0.00007 -0.00006 1.93163 R2 2.75175 -0.00007 -0.00011 -0.00022 -0.00034 2.75142 R3 1.93187 -0.00001 0.00001 -0.00005 -0.00004 1.93183 R4 2.07256 0.00000 -0.00001 0.00004 0.00002 2.07258 R5 2.89099 -0.00001 0.00000 -0.00005 -0.00004 2.89095 R6 2.88146 0.00001 0.00001 0.00012 0.00013 2.88159 R7 2.06892 -0.00001 -0.00001 -0.00002 -0.00003 2.06890 R8 2.06565 0.00001 -0.00001 0.00005 0.00004 2.06569 R9 3.44819 -0.00004 0.00003 -0.00020 -0.00017 3.44802 R10 2.30283 -0.00005 0.00000 -0.00005 -0.00004 2.30278 R11 2.53152 0.00001 -0.00004 0.00007 0.00003 2.53156 R12 1.87695 -0.00005 -0.00003 -0.00007 -0.00010 1.87685 R13 2.55483 -0.00002 -0.00006 -0.00004 -0.00010 2.55474 A1 1.92025 -0.00001 0.00015 0.00006 0.00021 1.92046 A2 1.86197 0.00003 0.00013 0.00024 0.00037 1.86233 A3 1.91986 -0.00003 0.00002 -0.00008 -0.00006 1.91980 A4 1.89676 -0.00002 -0.00001 -0.00015 -0.00016 1.89661 A5 1.91859 0.00004 0.00011 0.00036 0.00047 1.91906 A6 2.02166 0.00000 0.00003 0.00003 0.00006 2.02171 A7 1.89747 0.00000 0.00003 0.00000 0.00003 1.89751 A8 1.84762 0.00001 -0.00008 -0.00004 -0.00012 1.84750 A9 1.87762 -0.00004 -0.00009 -0.00022 -0.00031 1.87730 A10 1.91171 0.00000 -0.00002 0.00003 0.00001 1.91172 A11 1.91174 -0.00003 -0.00011 -0.00026 -0.00036 1.91137 A12 1.90904 0.00001 0.00012 0.00002 0.00013 1.90917 A13 1.90604 0.00001 0.00003 0.00008 0.00011 1.90615 A14 1.92220 0.00000 -0.00004 -0.00007 -0.00011 1.92209 A15 1.90305 0.00001 0.00002 0.00019 0.00022 1.90326 A16 2.15678 0.00001 0.00002 0.00003 0.00005 2.15683 A17 1.96494 0.00002 0.00001 0.00010 0.00011 1.96505 A18 2.16095 -0.00003 -0.00003 -0.00011 -0.00014 2.16081 A19 1.88104 -0.00002 -0.00012 0.00004 -0.00008 1.88096 A20 1.66822 0.00000 0.00002 -0.00007 -0.00005 1.66816 D1 3.11380 -0.00003 -0.00074 -0.00014 -0.00088 3.11292 D2 -1.09468 -0.00001 -0.00064 -0.00002 -0.00065 -1.09534 D3 1.03759 -0.00003 -0.00065 0.00000 -0.00065 1.03694 D4 1.06750 -0.00004 -0.00100 -0.00042 -0.00142 1.06608 D5 -3.14098 -0.00002 -0.00090 -0.00029 -0.00119 3.14101 D6 -1.00871 -0.00004 -0.00091 -0.00028 -0.00119 -1.00990 D7 1.08645 0.00001 0.00032 -0.00075 -0.00043 1.08602 D8 -3.10663 0.00000 0.00028 -0.00079 -0.00051 -3.10714 D9 -1.02181 0.00001 0.00032 -0.00070 -0.00038 -1.02219 D10 -3.12247 0.00001 0.00040 -0.00072 -0.00032 -3.12279 D11 -1.03236 0.00000 0.00035 -0.00075 -0.00040 -1.03276 D12 1.05246 0.00001 0.00039 -0.00066 -0.00027 1.05218 D13 -1.12917 0.00000 0.00027 -0.00088 -0.00060 -1.12977 D14 0.96094 0.00000 0.00023 -0.00091 -0.00068 0.96026 D15 3.04576 0.00000 0.00027 -0.00082 -0.00055 3.04520 D16 2.48895 -0.00002 0.00003 -0.00029 -0.00026 2.48868 D17 -0.68574 0.00001 0.00006 0.00017 0.00023 -0.68551 D18 0.38598 -0.00001 0.00008 -0.00010 -0.00002 0.38596 D19 -2.78871 0.00002 0.00011 0.00037 0.00048 -2.78823 D20 -1.64037 0.00000 0.00012 0.00003 0.00015 -1.64022 D21 1.46813 0.00003 0.00015 0.00049 0.00064 1.46877 D22 -2.63847 0.00000 0.00037 -0.00502 -0.00466 -2.64312 D23 1.54285 0.00000 0.00035 -0.00503 -0.00468 1.53816 D24 -0.54830 -0.00002 0.00032 -0.00521 -0.00489 -0.55319 D25 -3.09779 -0.00002 -0.00008 0.00005 -0.00003 -3.09782 D26 0.01062 0.00001 -0.00005 0.00052 0.00047 0.01109 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.006382 0.001800 NO RMS Displacement 0.001243 0.001200 NO Predicted change in Energy=-1.966271D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.476811 0.554269 -0.879869 2 1 0 1.514340 -0.077313 -1.682697 3 6 0 0.438406 0.123653 0.045434 4 1 0 0.437385 0.797912 0.910456 5 6 0 -0.929874 0.195878 -0.634977 6 1 0 -0.949974 -0.487434 -1.490135 7 1 0 -1.707204 -0.095088 0.076360 8 6 0 0.596073 -1.282611 0.613579 9 8 0 0.312477 -1.581917 1.760282 10 8 0 1.041883 -2.158424 -0.296830 11 1 0 1.078743 -3.052110 0.134893 12 1 0 2.391410 0.506785 -0.425649 13 16 0 -1.240678 1.905930 -1.190261 14 1 0 -2.587205 1.832434 -1.094760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.022173 0.000000 3 C 1.455987 2.045595 0.000000 4 H 2.084474 2.941138 1.096763 0.000000 5 C 2.445516 2.673300 1.529825 2.149466 0.000000 6 H 2.710508 2.505618 2.158471 3.056095 1.094813 7 H 3.387327 3.670551 2.156952 2.468283 1.093116 8 C 2.525908 2.751152 1.524870 2.107580 2.464414 9 O 3.590175 3.944922 2.421886 2.530097 3.231293 10 O 2.808523 2.544576 2.385206 3.250059 3.089483 11 H 3.767514 3.513231 3.240911 3.979385 3.895723 12 H 1.022283 1.640302 2.045223 2.384984 3.342366 13 S 3.050914 3.430142 2.742768 2.908025 1.824615 14 H 4.265690 4.562398 3.657088 3.773495 2.374123 6 7 8 9 10 6 H 0.000000 7 H 1.783604 0.000000 8 C 2.729136 2.646488 0.000000 9 O 3.654708 3.020821 1.218581 0.000000 10 O 2.860713 3.457471 1.339641 2.257455 0.000000 11 H 3.651570 4.063114 1.895583 2.321749 0.993185 12 H 3.645058 4.172877 2.739556 3.669187 2.990177 13 S 2.429532 2.413721 4.098084 4.825254 4.746291 14 H 2.866816 2.421005 4.770240 5.311988 5.452882 11 12 13 14 11 H 0.000000 12 H 3.834454 0.000000 13 S 5.631865 3.966649 0.000000 14 H 6.229766 5.195350 1.351909 0.000000 Stoichiometry C3H7NO2S Framework group C1[X(C3H7NO2S)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.053011 1.614270 -0.441640 2 1 0 -0.136955 1.986845 0.491066 3 6 0 -0.189885 0.178866 -0.464377 4 1 0 -0.008152 -0.191873 -1.480455 5 6 0 0.769195 -0.528193 0.495101 6 1 0 0.585934 -0.181646 1.517323 7 1 0 0.604592 -1.607741 0.446274 8 6 0 -1.605507 -0.261297 -0.107308 9 8 0 -2.179437 -1.189745 -0.649091 10 8 0 -2.131371 0.458492 0.892697 11 1 0 -3.030832 0.087792 1.092617 12 1 0 -0.587200 2.087360 -1.083027 13 16 0 2.489830 -0.165522 0.008168 14 1 0 3.007902 -1.318505 0.487636 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3550290 1.1478935 1.0406133 Standard basis: 6-311+G(d,p) (5D, 7F) There are 204 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 204 basis functions, 322 primitive gaussians, 211 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.4350451006 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F ------------------------------------------------------------------------------ United Atom Topological Model (UA0 parameters set). Nord Group Hybr Charge Alpha Radius Bonded to 1 NH2 * 0.00 1.00 2.030 C3 [s] 3 CH * 0.00 1.00 2.125 N1 [s] C5 [s] C8 [s] 5 CH2 * 0.00 1.00 2.325 C3 [s] S13 [s] 8 C * 0.00 1.00 1.925 C3 [s] O9 [d] O10 [s] 9 O * 0.00 1.00 1.750 C8 [d] 10 OH * 0.00 1.00 1.850 C8 [s] 13 SH * 0.00 1.00 2.217 C5 [s] ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UA0 (Simple United Atom Topological Model). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity : GePol (RMin=0.200 OFac=0.890). Default sphere list used, NSphG= 7. Tesserae with average area of 0.200 Ang**2. 1st derivatives : Analytical q*S(x)*q algorithm for C-PCM (CSMder). Cavity 1st derivative terms included. Solvent : Water, Eps = 78.390000 Eps(inf)= 1.776000 RSolv = 1.385000 Ang. ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 204 RedAO= T NBF= 204 NBsUse= 204 1.00D-06 NBFU= 204 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. Keep R1 integrals in memory in canonical form, NReq= 255890222. Error on total polarization charges = 0.02476 SCF Done: E(RHF) = -719.524066741 A.U. after 10 cycles Convg = 0.5152D-08 -V/T = 2.0008 S**2 = 0.0000 -------------------------------------------------------------------- Variational C-PCM results ========================= (a.u.) = -719.486328 (a.u.) = -719.524067 Total free energy in solution: with all non electrostatic terms (a.u.) = -719.516665 -------------------------------------------------------------------- (Polarized solute)-Solvent (kcal/mol) = -23.68 -------------------------------------------------------------------- Cavitation energy (kcal/mol) = 17.82 Dispersion energy (kcal/mol) = -14.59 Repulsion energy (kcal/mol) = 1.41 Total non electrostatic (kcal/mol) = 4.64 -------------------------------------------------------------------- Partition over spheres: Sphere on Atom Surface Charge GEl GCav GDR 1 N1 21.51 -0.079 -4.13 3.17 -2.37 2 C3 6.52 -0.061 -0.50 1.03 -0.74 3 C5 21.71 -0.091 -0.87 3.06 -2.18 4 C8 2.24 -0.018 -0.19 0.52 -0.20 5 O9 19.42 0.262 -3.87 2.72 -1.95 6 O10 19.38 -0.133 -7.99 2.88 -2.18 7 S13 34.70 0.076 -4.52 4.44 -3.56 Added spheres: 23.90 0.019 -1.62 0.00 0.00 -------------------------------------------------------------------- After PCM corrections, the SCF energy is -719.524066741 a.u. -------------------------------------------------------------------- ExpMin= 4.05D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 12 204 NBasis= 204 NAE= 32 NBE= 32 NFC= 11 NFV= 0 NROrb= 193 NOA= 21 NOB= 21 NVA= 172 NVB= 172 **** Warning!!: The largest alpha MO coefficient is 0.58304557D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 12 to 32 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4725160680D-01 E2= -0.1493752283D+00 alpha-beta T2 = 0.2623359985D+00 E2= -0.8534427599D+00 beta-beta T2 = 0.4725160680D-01 E2= -0.1493752283D+00 ANorm= 0.1164834414D+01 E2 = -0.1152193216D+01 EUMP2 = -0.72067625995776D+03 DoAtom=TTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 250951777. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. 1 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 4.25D-16 Conv= 1.00D-12. Inverted reduced A of dimension 16 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. D1PCM: C-PCM CSMder 1st derivatives, ID1Alg=0 FixD1E=F DoIter=F I1PDM=2. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000006800 -0.000016889 -0.000063020 2 1 0.000019516 -0.000023130 0.000021826 3 6 0.000002836 0.000005643 0.000013980 4 1 0.000021398 -0.000022518 0.000022445 5 6 -0.000015861 0.000034168 -0.000021256 6 1 -0.000005813 -0.000020055 0.000010771 7 1 0.000001603 0.000014839 0.000004518 8 6 -0.000015741 -0.000015202 0.000006943 9 8 -0.000012805 0.000010307 -0.000010139 10 8 -0.000000110 -0.000007395 -0.000006055 11 1 -0.000006433 0.000015080 0.000004412 12 1 -0.000013864 0.000031066 0.000015237 13 16 0.000035166 -0.000019585 -0.000004387 14 1 -0.000003093 0.000013670 0.000004725 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063020 RMS 0.000018640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000039756 RMS 0.000012693 Search for a local minimum. Step number 14 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 Trust test= 1.50D+00 RLast= 8.84D-03 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00213 0.00314 0.00539 0.00638 0.01538 Eigenvalues --- 0.03166 0.04245 0.05123 0.05546 0.05655 Eigenvalues --- 0.05885 0.06248 0.10743 0.13325 0.15186 Eigenvalues --- 0.15924 0.16615 0.17384 0.18473 0.19245 Eigenvalues --- 0.24482 0.24793 0.25325 0.27537 0.29226 Eigenvalues --- 0.29532 0.30174 0.34697 0.34849 0.34906 Eigenvalues --- 0.40556 0.43278 0.47691 0.49016 0.54058 Eigenvalues --- 0.836681000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.43708708D-06. Quartic linear search produced a step of -0.01029. Iteration 1 RMS(Cart)= 0.00323221 RMS(Int)= 0.00000997 Iteration 2 RMS(Cart)= 0.00000994 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93163 -0.00001 0.00000 -0.00002 -0.00002 1.93161 R2 2.75142 0.00001 0.00000 -0.00031 -0.00031 2.75111 R3 1.93183 -0.00001 0.00000 0.00000 0.00000 1.93184 R4 2.07258 0.00000 0.00000 -0.00002 -0.00002 2.07256 R5 2.89095 0.00000 0.00000 0.00001 0.00001 2.89096 R6 2.88159 -0.00001 0.00000 0.00004 0.00004 2.88162 R7 2.06890 0.00001 0.00000 0.00000 0.00000 2.06889 R8 2.06569 0.00000 0.00000 -0.00001 -0.00001 2.06568 R9 3.44802 -0.00002 0.00000 -0.00013 -0.00013 3.44789 R10 2.30278 -0.00001 0.00000 -0.00003 -0.00003 2.30276 R11 2.53156 0.00000 0.00000 0.00000 0.00000 2.53155 R12 1.87685 -0.00002 0.00000 -0.00015 -0.00015 1.87670 R13 2.55474 0.00001 0.00000 -0.00016 -0.00016 2.55458 A1 1.92046 0.00000 0.00000 0.00036 0.00036 1.92083 A2 1.86233 0.00001 0.00000 0.00032 0.00031 1.86265 A3 1.91980 -0.00001 0.00000 -0.00027 -0.00027 1.91953 A4 1.89661 0.00000 0.00000 -0.00007 -0.00007 1.89654 A5 1.91906 -0.00001 0.00000 0.00037 0.00036 1.91943 A6 2.02171 0.00000 0.00000 0.00019 0.00019 2.02191 A7 1.89751 0.00000 0.00000 0.00005 0.00005 1.89756 A8 1.84750 0.00000 0.00000 -0.00023 -0.00023 1.84728 A9 1.87730 0.00000 0.00000 -0.00034 -0.00034 1.87696 A10 1.91172 0.00001 0.00000 0.00014 0.00014 1.91186 A11 1.91137 0.00000 0.00000 -0.00035 -0.00034 1.91103 A12 1.90917 -0.00004 0.00000 0.00000 -0.00001 1.90916 A13 1.90615 -0.00001 0.00000 0.00007 0.00007 1.90622 A14 1.92209 0.00002 0.00000 0.00016 0.00016 1.92225 A15 1.90326 0.00002 0.00000 -0.00002 -0.00003 1.90324 A16 2.15683 0.00000 0.00000 -0.00002 -0.00002 2.15681 A17 1.96505 -0.00002 0.00000 0.00007 0.00007 1.96512 A18 2.16081 0.00002 0.00000 -0.00005 -0.00005 2.16076 A19 1.88096 -0.00001 0.00000 -0.00026 -0.00026 1.88069 A20 1.66816 0.00001 0.00000 0.00000 0.00000 1.66817 D1 3.11292 -0.00002 0.00001 -0.00681 -0.00680 3.10611 D2 -1.09534 -0.00002 0.00001 -0.00658 -0.00657 -1.10191 D3 1.03694 -0.00002 0.00001 -0.00659 -0.00659 1.03035 D4 1.06608 -0.00002 0.00001 -0.00725 -0.00724 1.05884 D5 3.14101 -0.00002 0.00001 -0.00702 -0.00701 3.13400 D6 -1.00990 -0.00002 0.00001 -0.00704 -0.00702 -1.01692 D7 1.08602 0.00001 0.00000 0.00234 0.00235 1.08837 D8 -3.10714 0.00001 0.00001 0.00230 0.00231 -3.10483 D9 -1.02219 0.00001 0.00000 0.00206 0.00206 -1.02013 D10 -3.12279 0.00001 0.00000 0.00251 0.00251 -3.12028 D11 -1.03276 0.00001 0.00000 0.00246 0.00247 -1.03029 D12 1.05218 0.00001 0.00000 0.00222 0.00222 1.05441 D13 -1.12977 0.00001 0.00001 0.00209 0.00209 -1.12767 D14 0.96026 0.00001 0.00001 0.00205 0.00205 0.96231 D15 3.04520 0.00001 0.00001 0.00180 0.00181 3.04701 D16 2.48868 0.00001 0.00000 0.00411 0.00411 2.49280 D17 -0.68551 0.00001 0.00000 0.00401 0.00400 -0.68151 D18 0.38596 0.00001 0.00000 0.00425 0.00425 0.39021 D19 -2.78823 0.00001 0.00000 0.00414 0.00414 -2.78409 D20 -1.64022 0.00000 0.00000 0.00446 0.00446 -1.63576 D21 1.46877 0.00001 -0.00001 0.00436 0.00435 1.47312 D22 -2.64312 0.00001 0.00005 0.00499 0.00504 -2.63808 D23 1.53816 0.00001 0.00005 0.00472 0.00477 1.54294 D24 -0.55319 0.00000 0.00005 0.00455 0.00460 -0.54859 D25 -3.09782 -0.00001 0.00000 -0.00032 -0.00032 -3.09814 D26 0.01109 0.00000 0.00000 -0.00042 -0.00043 0.01066 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.009773 0.001800 NO RMS Displacement 0.003232 0.001200 NO Predicted change in Energy=-7.214502D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.476152 0.553480 -0.881217 2 1 0 1.517683 -0.081469 -1.681175 3 6 0 0.438055 0.123199 0.044329 4 1 0 0.437759 0.797316 0.909449 5 6 0 -0.930687 0.195682 -0.635135 6 1 0 -0.952459 -0.489360 -1.488865 7 1 0 -1.707529 -0.092920 0.077684 8 6 0 0.595231 -1.283125 0.612514 9 8 0 0.307926 -1.583131 1.758096 10 8 0 1.045037 -2.158222 -0.296615 11 1 0 1.081511 -3.051765 0.135250 12 1 0 2.390034 0.511956 -0.424974 13 16 0 -1.240016 1.904986 -1.193313 14 1 0 -2.586103 1.835336 -1.090205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.022163 0.000000 3 C 1.455824 2.045690 0.000000 4 H 2.084275 2.941059 1.096753 0.000000 5 C 2.445700 2.676850 1.529829 2.149500 0.000000 6 H 2.711992 2.510967 2.158573 3.056166 1.094811 7 H 3.387204 3.673650 2.156699 2.467107 1.093109 8 C 2.525941 2.748800 1.524889 2.107416 2.464127 9 O 3.591077 3.942979 2.421878 2.530531 3.228915 10 O 2.807303 2.540335 2.385278 3.249397 3.091754 11 H 3.766530 3.508889 3.240787 3.978596 3.897222 12 H 1.022283 1.640485 2.044896 2.381909 3.342362 13 S 3.049842 3.433499 2.742708 2.909205 1.824546 14 H 4.264827 4.567762 3.655696 3.770921 2.374018 6 7 8 9 10 6 H 0.000000 7 H 1.783640 0.000000 8 C 2.727856 2.646760 0.000000 9 O 3.650706 3.017710 1.218567 0.000000 10 O 2.862962 3.461531 1.339640 2.257410 0.000000 11 H 3.652492 4.066550 1.895346 2.321411 0.993105 12 H 3.647842 4.172357 2.742265 3.672923 2.992548 13 S 2.429595 2.413634 4.097950 4.824303 4.747125 14 H 2.869135 2.419510 4.769166 5.307932 5.455591 11 12 13 14 11 H 0.000000 12 H 3.837473 0.000000 13 S 5.632402 3.963349 0.000000 14 H 6.231926 5.191898 1.351826 0.000000 Stoichiometry C3H7NO2S Framework group C1[X(C3H7NO2S)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.053484 1.613977 -0.440971 2 1 0 -0.142022 1.987479 0.490206 3 6 0 -0.189799 0.178817 -0.464417 4 1 0 -0.008670 -0.191310 -1.480816 5 6 0 0.769120 -0.529529 0.494279 6 1 0 0.584786 -0.185549 1.517172 7 1 0 0.605252 -1.609051 0.442651 8 6 0 -1.605382 -0.261427 -0.107208 9 8 0 -2.177989 -1.192107 -0.646523 10 8 0 -2.132805 0.460985 0.890079 11 1 0 -3.032139 0.090145 1.089913 12 1 0 -0.582382 2.086676 -1.086954 13 16 0 2.489766 -0.164585 0.009344 14 1 0 3.007258 -1.321054 0.480740 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3557601 1.1483377 1.0403716 Standard basis: 6-311+G(d,p) (5D, 7F) There are 204 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 204 basis functions, 322 primitive gaussians, 211 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.4476874638 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F ------------------------------------------------------------------------------ United Atom Topological Model (UA0 parameters set). Nord Group Hybr Charge Alpha Radius Bonded to 1 NH2 * 0.00 1.00 2.030 C3 [s] 3 CH * 0.00 1.00 2.125 N1 [s] C5 [s] C8 [s] 5 CH2 * 0.00 1.00 2.325 C3 [s] S13 [s] 8 C * 0.00 1.00 1.925 C3 [s] O9 [d] O10 [s] 9 O * 0.00 1.00 1.750 C8 [d] 10 OH * 0.00 1.00 1.850 C8 [s] 13 SH * 0.00 1.00 2.217 C5 [s] ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UA0 (Simple United Atom Topological Model). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity : GePol (RMin=0.200 OFac=0.890). Default sphere list used, NSphG= 7. Tesserae with average area of 0.200 Ang**2. 1st derivatives : Analytical q*S(x)*q algorithm for C-PCM (CSMder). Cavity 1st derivative terms included. Solvent : Water, Eps = 78.390000 Eps(inf)= 1.776000 RSolv = 1.385000 Ang. ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 204 RedAO= T NBF= 204 NBsUse= 204 1.00D-06 NBFU= 204 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. Keep R1 integrals in memory in canonical form, NReq= 255890222. Error on total polarization charges = 0.02475 SCF Done: E(RHF) = -719.524071912 A.U. after 10 cycles Convg = 0.5836D-08 -V/T = 2.0008 S**2 = 0.0000 -------------------------------------------------------------------- Variational C-PCM results ========================= (a.u.) = -719.486362 (a.u.) = -719.524072 Total free energy in solution: with all non electrostatic terms (a.u.) = -719.516672 -------------------------------------------------------------------- (Polarized solute)-Solvent (kcal/mol) = -23.66 -------------------------------------------------------------------- Cavitation energy (kcal/mol) = 17.82 Dispersion energy (kcal/mol) = -14.59 Repulsion energy (kcal/mol) = 1.41 Total non electrostatic (kcal/mol) = 4.64 -------------------------------------------------------------------- Partition over spheres: Sphere on Atom Surface Charge GEl GCav GDR 1 N1 21.50 -0.079 -4.12 3.17 -2.37 2 C3 6.52 -0.061 -0.50 1.03 -0.74 3 C5 21.72 -0.091 -0.87 3.06 -2.18 4 C8 2.24 -0.018 -0.18 0.52 -0.20 5 O9 19.41 0.262 -3.86 2.72 -1.95 6 O10 19.39 -0.133 -7.98 2.88 -2.18 7 S13 34.69 0.076 -4.52 4.44 -3.56 Added spheres: 23.89 0.019 -1.63 0.00 0.00 -------------------------------------------------------------------- After PCM corrections, the SCF energy is -719.524071912 a.u. -------------------------------------------------------------------- ExpMin= 4.05D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 12 204 NBasis= 204 NAE= 32 NBE= 32 NFC= 11 NFV= 0 NROrb= 193 NOA= 21 NOB= 21 NVA= 172 NVB= 172 **** Warning!!: The largest alpha MO coefficient is 0.58141750D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 12 to 32 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4725138910D-01 E2= -0.1493765498D+00 alpha-beta T2 = 0.2623269841D+00 E2= -0.8534356457D+00 beta-beta T2 = 0.4725138910D-01 E2= -0.1493765498D+00 ANorm= 0.1164830358D+01 E2 = -0.1152188745D+01 EUMP2 = -0.72067626065678D+03 DoAtom=TTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 250951777. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. 1 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 5.02D-16 Conv= 1.00D-12. Inverted reduced A of dimension 16 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. D1PCM: C-PCM CSMder 1st derivatives, ID1Alg=0 FixD1E=F DoIter=F I1PDM=2. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000059324 0.000017203 -0.000064351 2 1 0.000003942 0.000001704 0.000027053 3 6 -0.000010883 -0.000048661 0.000064700 4 1 -0.000003956 0.000018846 -0.000004161 5 6 -0.000009479 0.000032396 0.000019955 6 1 -0.000006454 -0.000008306 -0.000002815 7 1 -0.000020348 0.000000442 -0.000024144 8 6 0.000026399 0.000002795 0.000000335 9 8 -0.000020211 0.000012104 0.000009961 10 8 -0.000004942 0.000023922 -0.000004883 11 1 -0.000009806 -0.000053948 0.000006519 12 1 -0.000014037 -0.000010442 -0.000027210 13 16 0.000047083 0.000005748 0.000007470 14 1 -0.000036632 0.000006197 -0.000008429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064700 RMS 0.000025936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000078330 RMS 0.000019269 Search for a local minimum. Step number 15 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 Trust test= 9.69D-01 RLast= 2.25D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00226 0.00287 0.00570 0.00595 0.01571 Eigenvalues --- 0.03161 0.04253 0.05074 0.05605 0.05657 Eigenvalues --- 0.05901 0.06271 0.10908 0.13567 0.15181 Eigenvalues --- 0.15984 0.16645 0.17215 0.18464 0.19179 Eigenvalues --- 0.23618 0.24927 0.25369 0.27932 0.29142 Eigenvalues --- 0.29662 0.30298 0.34682 0.34850 0.34912 Eigenvalues --- 0.42447 0.43294 0.47688 0.48680 0.54675 Eigenvalues --- 0.837201000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.11042453D-07. Quartic linear search produced a step of -0.09549. Iteration 1 RMS(Cart)= 0.00040064 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93161 -0.00003 0.00000 -0.00005 -0.00004 1.93156 R2 2.75111 0.00008 0.00003 0.00009 0.00012 2.75123 R3 1.93184 -0.00003 0.00000 -0.00004 -0.00004 1.93179 R4 2.07256 0.00001 0.00000 0.00002 0.00002 2.07258 R5 2.89096 0.00004 0.00000 0.00011 0.00011 2.89107 R6 2.88162 0.00001 0.00000 0.00005 0.00004 2.88167 R7 2.06889 0.00001 0.00000 0.00002 0.00002 2.06891 R8 2.06568 0.00000 0.00000 -0.00001 0.00000 2.06567 R9 3.44789 0.00000 0.00001 0.00002 0.00003 3.44792 R10 2.30276 0.00001 0.00000 0.00000 0.00000 2.30276 R11 2.53155 0.00002 0.00000 0.00001 0.00001 2.53157 R12 1.87670 0.00005 0.00001 0.00007 0.00008 1.87678 R13 2.55458 0.00004 0.00001 0.00010 0.00011 2.55470 A1 1.92083 -0.00001 -0.00003 -0.00007 -0.00011 1.92072 A2 1.86265 -0.00001 -0.00003 -0.00012 -0.00015 1.86250 A3 1.91953 0.00002 0.00003 0.00003 0.00005 1.91959 A4 1.89654 0.00001 0.00001 0.00002 0.00003 1.89656 A5 1.91943 -0.00003 -0.00003 -0.00010 -0.00013 1.91929 A6 2.02191 0.00001 -0.00002 0.00011 0.00010 2.02200 A7 1.89756 0.00000 0.00000 -0.00006 -0.00006 1.89749 A8 1.84728 0.00000 0.00002 0.00006 0.00008 1.84736 A9 1.87696 0.00002 0.00003 -0.00004 0.00000 1.87696 A10 1.91186 -0.00001 -0.00001 -0.00009 -0.00010 1.91176 A11 1.91103 0.00004 0.00003 0.00024 0.00027 1.91130 A12 1.90916 -0.00001 0.00000 0.00001 0.00001 1.90917 A13 1.90622 -0.00002 -0.00001 -0.00011 -0.00011 1.90611 A14 1.92225 0.00001 -0.00002 -0.00004 -0.00005 1.92220 A15 1.90324 -0.00001 0.00000 -0.00001 -0.00001 1.90323 A16 2.15681 -0.00002 0.00000 -0.00006 -0.00006 2.15675 A17 1.96512 0.00001 -0.00001 0.00001 0.00001 1.96513 A18 2.16076 0.00001 0.00001 0.00004 0.00005 2.16081 A19 1.88069 0.00004 0.00003 0.00013 0.00015 1.88084 A20 1.66817 0.00001 0.00000 0.00005 0.00005 1.66821 D1 3.10611 0.00000 0.00065 -0.00085 -0.00020 3.10592 D2 -1.10191 -0.00001 0.00063 -0.00096 -0.00034 -1.10225 D3 1.03035 -0.00001 0.00063 -0.00101 -0.00038 1.02997 D4 1.05884 0.00001 0.00069 -0.00067 0.00002 1.05886 D5 3.13400 -0.00001 0.00067 -0.00079 -0.00012 3.13388 D6 -1.01692 0.00000 0.00067 -0.00083 -0.00016 -1.01708 D7 1.08837 0.00000 -0.00022 -0.00020 -0.00042 1.08795 D8 -3.10483 0.00000 -0.00022 -0.00023 -0.00045 -3.10528 D9 -1.02013 0.00000 -0.00020 -0.00010 -0.00030 -1.02043 D10 -3.12028 -0.00001 -0.00024 -0.00027 -0.00051 -3.12079 D11 -1.03029 -0.00001 -0.00024 -0.00030 -0.00054 -1.03083 D12 1.05441 -0.00001 -0.00021 -0.00017 -0.00038 1.05402 D13 -1.12767 0.00000 -0.00020 -0.00025 -0.00045 -1.12812 D14 0.96231 0.00000 -0.00020 -0.00029 -0.00048 0.96183 D15 3.04701 0.00000 -0.00017 -0.00015 -0.00032 3.04669 D16 2.49280 0.00002 -0.00039 0.00110 0.00070 2.49350 D17 -0.68151 0.00001 -0.00038 0.00083 0.00044 -0.68107 D18 0.39021 0.00000 -0.00041 0.00096 0.00055 0.39077 D19 -2.78409 -0.00001 -0.00040 0.00069 0.00030 -2.78380 D20 -1.63576 0.00000 -0.00043 0.00102 0.00059 -1.63517 D21 1.47312 -0.00001 -0.00042 0.00075 0.00033 1.47346 D22 -2.63808 -0.00002 -0.00048 -0.00085 -0.00133 -2.63941 D23 1.54294 -0.00001 -0.00046 -0.00072 -0.00118 1.54176 D24 -0.54859 0.00001 -0.00044 -0.00056 -0.00100 -0.54958 D25 -3.09814 0.00001 0.00003 0.00047 0.00050 -3.09763 D26 0.01066 0.00000 0.00004 0.00020 0.00024 0.01090 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001540 0.001800 YES RMS Displacement 0.000401 0.001200 YES Predicted change in Energy=-6.349131D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0222 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4558 -DE/DX = 0.0001 ! ! R3 R(1,12) 1.0223 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0968 -DE/DX = 0.0 ! ! R5 R(3,5) 1.5298 -DE/DX = 0.0 ! ! R6 R(3,8) 1.5249 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0948 -DE/DX = 0.0 ! ! R8 R(5,7) 1.0931 -DE/DX = 0.0 ! ! R9 R(5,13) 1.8245 -DE/DX = 0.0 ! ! R10 R(8,9) 1.2186 -DE/DX = 0.0 ! ! R11 R(8,10) 1.3396 -DE/DX = 0.0 ! ! R12 R(10,11) 0.9931 -DE/DX = 0.0 ! ! R13 R(13,14) 1.3518 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.0552 -DE/DX = 0.0 ! ! A2 A(2,1,12) 106.7218 -DE/DX = 0.0 ! ! A3 A(3,1,12) 109.9812 -DE/DX = 0.0 ! ! A4 A(1,3,4) 108.6636 -DE/DX = 0.0 ! ! A5 A(1,3,5) 109.9751 -DE/DX = 0.0 ! ! A6 A(1,3,8) 115.8468 -DE/DX = 0.0 ! ! A7 A(4,3,5) 108.7221 -DE/DX = 0.0 ! ! A8 A(4,3,8) 105.8412 -DE/DX = 0.0 ! ! A9 A(5,3,8) 107.5422 -DE/DX = 0.0 ! ! A10 A(3,5,6) 109.5414 -DE/DX = 0.0 ! ! A11 A(3,5,7) 109.4938 -DE/DX = 0.0 ! ! A12 A(3,5,13) 109.3871 -DE/DX = 0.0 ! ! A13 A(6,5,7) 109.2186 -DE/DX = 0.0 ! ! A14 A(6,5,13) 110.1368 -DE/DX = 0.0 ! ! A15 A(7,5,13) 109.0476 -DE/DX = 0.0 ! ! A16 A(3,8,9) 123.5759 -DE/DX = 0.0 ! ! A17 A(3,8,10) 112.5932 -DE/DX = 0.0 ! ! A18 A(9,8,10) 123.8025 -DE/DX = 0.0 ! ! A19 A(8,10,11) 107.7559 -DE/DX = 0.0 ! ! A20 A(5,13,14) 95.5789 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 177.9672 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -63.1347 -DE/DX = 0.0 ! ! D3 D(2,1,3,8) 59.0348 -DE/DX = 0.0 ! ! D4 D(12,1,3,4) 60.667 -DE/DX = 0.0 ! ! D5 D(12,1,3,5) 179.5651 -DE/DX = 0.0 ! ! D6 D(12,1,3,8) -58.2653 -DE/DX = 0.0 ! ! D7 D(1,3,5,6) 62.3589 -DE/DX = 0.0 ! ! D8 D(1,3,5,7) -177.8937 -DE/DX = 0.0 ! ! D9 D(1,3,5,13) -58.4492 -DE/DX = 0.0 ! ! D10 D(4,3,5,6) -178.7789 -DE/DX = 0.0 ! ! D11 D(4,3,5,7) -59.0315 -DE/DX = 0.0 ! ! D12 D(4,3,5,13) 60.413 -DE/DX = 0.0 ! ! D13 D(8,3,5,6) -64.611 -DE/DX = 0.0 ! ! D14 D(8,3,5,7) 55.1364 -DE/DX = 0.0 ! ! D15 D(8,3,5,13) 174.5809 -DE/DX = 0.0 ! ! D16 D(1,3,8,9) 142.8267 -DE/DX = 0.0 ! ! D17 D(1,3,8,10) -39.0476 -DE/DX = 0.0 ! ! D18 D(4,3,8,9) 22.3575 -DE/DX = 0.0 ! ! D19 D(4,3,8,10) -159.5168 -DE/DX = 0.0 ! ! D20 D(5,3,8,9) -93.722 -DE/DX = 0.0 ! ! D21 D(5,3,8,10) 84.4037 -DE/DX = 0.0 ! ! D22 D(3,5,13,14) -151.151 -DE/DX = 0.0 ! ! D23 D(6,5,13,14) 88.4037 -DE/DX = 0.0 ! ! D24 D(7,5,13,14) -31.4317 -DE/DX = 0.0 ! ! D25 D(3,8,10,11) -177.5101 -DE/DX = 0.0 ! ! D26 D(9,8,10,11) 0.6106 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.476152 0.553480 -0.881217 2 1 0 1.517683 -0.081469 -1.681175 3 6 0 0.438055 0.123199 0.044329 4 1 0 0.437759 0.797316 0.909449 5 6 0 -0.930687 0.195682 -0.635135 6 1 0 -0.952459 -0.489360 -1.488865 7 1 0 -1.707529 -0.092920 0.077684 8 6 0 0.595231 -1.283125 0.612514 9 8 0 0.307926 -1.583131 1.758096 10 8 0 1.045037 -2.158222 -0.296615 11 1 0 1.081511 -3.051765 0.135250 12 1 0 2.390034 0.511956 -0.424974 13 16 0 -1.240016 1.904986 -1.193313 14 1 0 -2.586103 1.835336 -1.090205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.022163 0.000000 3 C 1.455824 2.045690 0.000000 4 H 2.084275 2.941059 1.096753 0.000000 5 C 2.445700 2.676850 1.529829 2.149500 0.000000 6 H 2.711992 2.510967 2.158573 3.056166 1.094811 7 H 3.387204 3.673650 2.156699 2.467107 1.093109 8 C 2.525941 2.748800 1.524889 2.107416 2.464127 9 O 3.591077 3.942979 2.421878 2.530531 3.228915 10 O 2.807303 2.540335 2.385278 3.249397 3.091754 11 H 3.766530 3.508889 3.240787 3.978596 3.897222 12 H 1.022283 1.640485 2.044896 2.381909 3.342362 13 S 3.049842 3.433499 2.742708 2.909205 1.824546 14 H 4.264827 4.567762 3.655696 3.770921 2.374018 6 7 8 9 10 6 H 0.000000 7 H 1.783640 0.000000 8 C 2.727856 2.646760 0.000000 9 O 3.650706 3.017710 1.218567 0.000000 10 O 2.862962 3.461531 1.339640 2.257410 0.000000 11 H 3.652492 4.066550 1.895346 2.321411 0.993105 12 H 3.647842 4.172357 2.742265 3.672923 2.992548 13 S 2.429595 2.413634 4.097950 4.824303 4.747125 14 H 2.869135 2.419510 4.769166 5.307932 5.455591 11 12 13 14 11 H 0.000000 12 H 3.837473 0.000000 13 S 5.632402 3.963349 0.000000 14 H 6.231926 5.191898 1.351826 0.000000 Stoichiometry C3H7NO2S Framework group C1[X(C3H7NO2S)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.053484 1.613977 -0.440971 2 1 0 -0.142022 1.987479 0.490206 3 6 0 -0.189799 0.178817 -0.464417 4 1 0 -0.008670 -0.191310 -1.480816 5 6 0 0.769120 -0.529529 0.494279 6 1 0 0.584786 -0.185549 1.517172 7 1 0 0.605252 -1.609051 0.442651 8 6 0 -1.605382 -0.261427 -0.107208 9 8 0 -2.177989 -1.192107 -0.646523 10 8 0 -2.132805 0.460985 0.890079 11 1 0 -3.032139 0.090145 1.089913 12 1 0 -0.582382 2.086676 -1.086954 13 16 0 2.489766 -0.164585 0.009344 14 1 0 3.007258 -1.321054 0.480740 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3557601 1.1483377 1.0403716 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -91.95229 -20.61484 -20.56133 -15.55069 -11.39691 Alpha occ. eigenvalues -- -11.28334 -11.26866 -8.95489 -6.63722 -6.63624 Alpha occ. eigenvalues -- -6.63473 -1.46912 -1.36716 -1.20334 -1.05590 Alpha occ. eigenvalues -- -0.96178 -0.85636 -0.80487 -0.71601 -0.70156 Alpha occ. eigenvalues -- -0.67261 -0.63592 -0.61127 -0.60002 -0.56515 Alpha occ. eigenvalues -- -0.52432 -0.51794 -0.48990 -0.48158 -0.46073 Alpha occ. eigenvalues -- -0.40357 -0.35961 Alpha virt. eigenvalues -- 0.06975 0.07978 0.08928 0.09138 0.10389 Alpha virt. eigenvalues -- 0.11616 0.11833 0.12299 0.13877 0.14799 Alpha virt. eigenvalues -- 0.15312 0.15918 0.16282 0.18580 0.19306 Alpha virt. eigenvalues -- 0.21508 0.22298 0.23151 0.23347 0.25273 Alpha virt. eigenvalues -- 0.26436 0.28020 0.29106 0.30400 0.30992 Alpha virt. eigenvalues -- 0.32400 0.33914 0.34764 0.35894 0.36770 Alpha virt. eigenvalues -- 0.37238 0.37973 0.38060 0.39479 0.42134 Alpha virt. eigenvalues -- 0.43559 0.43948 0.45204 0.46057 0.46755 Alpha virt. eigenvalues -- 0.48237 0.48753 0.51288 0.56370 0.57960 Alpha virt. eigenvalues -- 0.60791 0.61923 0.67328 0.68996 0.70772 Alpha virt. eigenvalues -- 0.72152 0.73999 0.76367 0.80062 0.84272 Alpha virt. eigenvalues -- 0.85059 0.87593 0.88868 0.90299 0.92256 Alpha virt. eigenvalues -- 0.92810 0.95455 0.98578 1.00052 1.03891 Alpha virt. eigenvalues -- 1.07526 1.09245 1.11831 1.16089 1.21364 Alpha virt. eigenvalues -- 1.23376 1.26373 1.26794 1.29600 1.32059 Alpha virt. eigenvalues -- 1.33190 1.35736 1.38868 1.42478 1.43411 Alpha virt. eigenvalues -- 1.47329 1.48866 1.52569 1.55571 1.63758 Alpha virt. eigenvalues -- 1.69174 1.71672 1.74720 1.75474 1.78903 Alpha virt. eigenvalues -- 1.81775 1.82237 1.84425 1.87070 1.89096 Alpha virt. eigenvalues -- 1.90389 1.93556 1.96139 1.98229 2.01512 Alpha virt. eigenvalues -- 2.03262 2.06623 2.07964 2.10442 2.11597 Alpha virt. eigenvalues -- 2.17335 2.21384 2.24913 2.26893 2.28889 Alpha virt. eigenvalues -- 2.34825 2.38673 2.41783 2.43120 2.51782 Alpha virt. eigenvalues -- 2.55171 2.60842 2.63481 2.82352 2.83455 Alpha virt. eigenvalues -- 2.86419 2.89373 2.91804 2.93990 2.95049 Alpha virt. eigenvalues -- 2.98459 3.02906 3.05101 3.12182 3.12783 Alpha virt. eigenvalues -- 3.14148 3.22385 3.25093 3.30075 3.33436 Alpha virt. eigenvalues -- 3.38000 3.42166 3.47428 3.51082 3.57311 Alpha virt. eigenvalues -- 3.59621 3.64571 3.69240 3.75823 3.94691 Alpha virt. eigenvalues -- 4.02878 4.09647 4.16558 4.20919 4.46993 Alpha virt. eigenvalues -- 4.52144 4.54448 4.66145 5.20916 5.34574 Alpha virt. eigenvalues -- 5.54006 5.61389 5.70549 5.93761 6.14984 Alpha virt. eigenvalues -- 6.39398 8.54792 18.41640 18.48037 18.54591 Alpha virt. eigenvalues -- 24.91295 24.96017 24.99738 37.01913 51.57488 Alpha virt. eigenvalues -- 51.69817 192.39780 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.856044 0.368110 0.118648 -0.046271 -0.010795 -0.007922 2 H 0.368110 0.376886 0.021689 0.003522 -0.020931 0.002442 3 C 0.118648 0.021689 6.896691 0.475624 -1.121301 -0.107114 4 H -0.046271 0.003522 0.475624 0.449254 -0.016352 0.004112 5 C -0.010795 -0.020931 -1.121301 -0.016352 6.583254 0.513144 6 H -0.007922 0.002442 -0.107114 0.004112 0.513144 0.498814 7 H 0.004466 0.000214 -0.041831 -0.003250 0.425862 -0.030490 8 C -0.136867 -0.010146 -0.311026 -0.067665 0.191346 -0.020793 9 O 0.008300 -0.000432 0.015587 -0.003075 -0.057824 0.001194 10 O -0.033111 0.000549 0.055029 0.005964 -0.094972 0.006936 11 H 0.001748 0.000216 -0.022607 0.000020 0.008466 0.000046 12 H 0.394399 -0.029587 -0.046871 -0.004785 0.016814 -0.000007 13 S -0.079744 0.008605 0.169461 -0.002404 -0.130211 -0.066601 14 H 0.005823 -0.000314 0.037832 -0.000236 -0.081670 -0.000096 7 8 9 10 11 12 1 N 0.004466 -0.136867 0.008300 -0.033111 0.001748 0.394399 2 H 0.000214 -0.010146 -0.000432 0.000549 0.000216 -0.029587 3 C -0.041831 -0.311026 0.015587 0.055029 -0.022607 -0.046871 4 H -0.003250 -0.067665 -0.003075 0.005964 0.000020 -0.004785 5 C 0.425862 0.191346 -0.057824 -0.094972 0.008466 0.016814 6 H -0.030490 -0.020793 0.001194 0.006936 0.000046 -0.000007 7 H 0.474982 0.010196 0.000871 -0.000751 -0.000131 -0.000132 8 C 0.010196 5.686026 0.386987 0.209475 0.023766 0.011418 9 O 0.000871 0.386987 8.234325 -0.114374 -0.003963 0.000550 10 O -0.000751 0.209475 -0.114374 7.999599 0.293576 -0.000493 11 H -0.000131 0.023766 -0.003963 0.293576 0.321370 0.000183 12 H -0.000132 0.011418 0.000550 -0.000493 0.000183 0.372883 13 S -0.041119 -0.082436 0.002214 0.003733 -0.000945 0.002856 14 H -0.007874 -0.010503 -0.000067 -0.000037 -0.000002 -0.000041 13 14 1 N -0.079744 0.005823 2 H 0.008605 -0.000314 3 C 0.169461 0.037832 4 H -0.002404 -0.000236 5 C -0.130211 -0.081670 6 H -0.066601 -0.000096 7 H -0.041119 -0.007874 8 C -0.082436 -0.010503 9 O 0.002214 -0.000067 10 O 0.003733 -0.000037 11 H -0.000945 -0.000002 12 H 0.002856 -0.000041 13 S 16.096253 0.335510 14 H 0.335510 0.598955 Mulliken atomic charges: 1 1 N -0.442827 2 H 0.279175 3 C -0.139811 4 H 0.205543 5 C -0.204830 6 H 0.206335 7 H 0.208989 8 C 0.120221 9 O -0.470290 10 O -0.331124 11 H 0.378258 12 H 0.282812 13 S -0.215171 14 H 0.122720 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.119161 2 H 0.000000 3 C 0.065732 4 H 0.000000 5 C 0.210494 6 H 0.000000 7 H 0.000000 8 C 0.120221 9 O -0.470290 10 O 0.047134 11 H 0.000000 12 H 0.000000 13 S -0.092451 14 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 1113.1646 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1860 Y= 0.4004 Z= 2.8124 Tot= 3.5845 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.9909 YY= -50.9019 ZZ= -49.3947 XY= -12.6086 XZ= -2.8941 YZ= -4.4171 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5617 YY= -0.4727 ZZ= 1.0345 XY= -12.6086 XZ= -2.8941 YZ= -4.4171 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -40.5311 YYY= 6.8711 ZZZ= 3.4397 XYY= 2.8793 XXY= -2.3724 XXZ= 25.8798 XZZ= -11.7643 YZZ= 3.6323 YYZ= 5.7294 XYZ= 6.5790 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -922.0404 YYYY= -246.4120 ZZZZ= -141.5501 XXXY= -77.6247 XXXZ= -65.9616 YYYX= -38.5332 YYYZ= -5.7513 ZZZX= -7.7662 ZZZY= -3.8845 XXYY= -230.8223 XXZZ= -196.7554 YYZZ= -65.2726 XXYZ= -27.2768 YYXZ= 3.2248 ZZXY= -7.2650 N-N= 3.744476874638D+02 E-N=-2.452501417807D+03 KE= 7.189700531123D+02 1\1\GINC-N0022\FOpt\RMP2-FC\6-311+G(d,p)\C3H7N1O2S1\NATERCIA\27-Jan-20 10\0\\# OPT MP2/6-311+G(D,P) GEOM=CONNECTIVITY SCF(TIGHT) SCRF(CPCM,SO LVENT=WATER)\\Opt CysSH\\0,1\N,1.4431359963,0.5836846288,-0.615556843\ H,1.4846670905,-0.0512651254,-1.4155141557\C,0.4050392159,0.1534028933 ,0.3099891765\H,0.4047436614,0.8275200743,1.1751097257\C,-0.9637021631 ,0.2258856808,-0.3694745523\H,-0.9854741992,-0.4591559275,-1.223204311 \H,-1.7405448544,-0.0627157152,0.3433445414\C,0.5622154686,-1.25292127 91,0.878174726\O,0.2749101158,-1.5529269526,2.0237564545\O,1.012021836 4,-2.1280176386,-0.0309544369\H,1.0484952348,-3.0215612725,0.400910368 5\H,2.3570181798,0.5421606567,-0.1593134002\S,-1.2730318002,1.93518984 2,-0.9276526883\H,-2.6191190303,1.8655403955,-0.8245440969\\Version=AM 64L-G03RevC.02\State=1-A\HF=-719.5240719\MP2=-720.6762607\RMSD=5.836e- 09\RMSF=2.594e-05\Dipole=0.0905134,-1.3344207,-0.3975681\PG=C01 [X(C3H 7N1O2S1)]\\@ YOU KNOW YOU'RE A TEACHER WHEN YOU SAY 2, WRITE 3, AND MEAN 4. -- RONALD ANSTROM, HIGH SCHOOL TEACHER, UNDERWOOD, N.D. 1974 Job cpu time: 0 days 6 hours 33 minutes 6.1 seconds. File lengths (MBytes): RWF= 76 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Wed Jan 27 21:29:10 2010.